Focus Topic Descriptions, 5.1.1 to 12.1.11

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5: CHEMICAL PHYSICS (DCP)

5.1.1: Chemical Physics in Extreme Environments: From Combustion to Astrochemistry

This symposium will bring together researchers with an interest in understanding at a fundamental level the complex gas phase environments encountered in combustion processes, Earth’s atmosphere, planetary atmospheres, and interstellar space. The molecular composition, temperature, pressure, and means of excitation differ markedly between these environments, but the need for a detailed understanding of the reaction pathways, rates, reactive intermediates, and product quantum yields is shared by all of them. In atmospheric and astrochemical processes, reaction initiation often occurs via photoexcitation, while in combustion, the exothermicity of the reactions produces high temperatures that drive the chemistry. In all these environments, theoretical modeling starts at the level of individual elementary reactions, in which knowledge of the reactive potential energy surface is key. Full-scale chemical models then build upon the data from individual reaction steps, making the necessary connection with direct observation of these complex gas phase environments. By bringing together researchers in both theory and experiment who span these application areas, the symposium hopes to stimulate synergistic collaborations that draw on the expertise from one area to add new insights to another.

Organizers: Marsha Lester (University of Pennsylvania); Tim Zwier (Purdue University); Arthur Suits (Wayne State University)

5.1.2: Physics of Emerging Materials for Solar Energy Applications

This symposium will bring together researchers in physics, chemistry, materials science and device engineering to discuss recent advances in the use of new emerging materials for solar energy applications. Of interest are recent advances in colloidal nanostructures in the context of their applications in photovoltaics and photocatalysts, bio-inspired materials and approaches to solar energy conversion, physics of perovskites in relation to solar energy, hybrid multifunctional systems and nano- and meso-structured metals in light harvesting and light management in general.

This session will specifically focus on the following topics:
  • Solar photovoltaics
  • Solar fuels and photocatalysis in general
  • Synthesis of novel materials for solar energy conversion. Examples include colloidal nanostructures, bio-inspired materials, perovskites, hybrid multifunctional systems, and nano-/meso-structured metals
  • New photochemical approaches to photoconversion
  • Charge and energy transfer/transport physics
  • Physics of interfaces physics in relation to light harvesting and light conversion

Organizers: Victor Klimov (Los Almos National Laboratory); Alexander Efros (Naval Research Laboratory); Masaru Kuno (University of Notre Dame)

5.1.3: Plasmonics and Beyond

Plasmonic phenomena encompass collective electron dynamics in structures with sizes ranging from single molecules to the wavelength of light and with time scales from attosecond screening processes in metals to sub-picosecond couplings of free-electron plasmas with lattice ions in semiconductors. The combination of ultrafast laser technology and electron microscopy opens opportunities to probe phenomena on fundamental length and time scales and in the quantum regime. As discoveries in plasmonics grow in sophistication, unique properties are emerging in non-traditional materials such as graphene, 2DEGs, conjugated molecules, and impurity-doped semiconductors. The goal of this session is to highlight the frontiers and new directions of experimental and theoretical research in plasmonics.

Organizers: Teri W. Odom (Northwestern University); Hrvoje Petek (University of Pittsburgh); Javier Garcia de Abajo (Institut de Ciencies Fotoniques)

5.1.4: Chemistry and Physics of Confined, Biological and Interfacial Water

The behavior of water at interfaces and in confined environments plays a central role in fundamental scientific questions relevant to a diverse array of biomedical and technological processes. Examples include protein folding, protein fibrilization found in neurodegeneration, cell membrane recognition, ion and molecular transport near surfaces, nanoparticle assembly, ice nucleation, cryopreservation, and proton conduction in fuel cell membranes. In order to design and/or predict the properties of such systems, it is necessary to first understand in detail how biological and material surfaces affect the structure, dynamics, and thermodynamic properties of water. This session will include 11 invited talks by speakers who are leaders in the study of interfacial, confined, and biological water, covering the current state-of-the-art of this field, from experiments to theory and computer simulations.

Organizers: Doug Tobias (University of California Irvine), Nicolas Giovamattista (City University of New York - Brooklyn College); Songi Han (University of California Santa Barbara)

5.1.5: Recent Advances in Density Functional Theory and Applications in Chemical Physics

Density Functional Theory (DFT), in both its ground-state and time-dependent (TD) flavors, is an exact reformulation of the quantum mechanics of many-body systems. Used in more than 10,000 papers annually, DFT provides an unprecedented balance of accuracy and efficiency for electronic structure and response calculations in molecules, clusters, and solids. DFT is often the only computationally feasible, quantum mechanical approach to some of the most interesting and topical problems in chemical physics today: including catalysis, stacking interactions in DNA, the design of solar cells, many aspects of photodynamics, molecular, ionic, and electronic transport, and time-resolved spectroscopies. There are however many problems for which there is room for improvement in the currently used functional approximations and formulations of DFT; these applications include strongly correlated and multireference systems, transition metal chemistry, dynamics far from equilibrium, and globally accurate potential energy surfaces, and there is significant on-going progress to address these challenges. Even in situations where approximate density functionals tend to work well, more needs to be done to understand why and to improve the approximations. And the effort to find universal methods that work well in all the areas of interest, as required for the most complex applications, also continues. This symposium highlights some of the recent advances in both theory development and applications. The symposium is open to contributed talks to complement the invited talks and to broaden the scope.

Organizers: Donald Truhlar (University of Minnesota); Neepa Maitra (Hunter College of the City University of New York); John Perdew (Temple University)

5.1.7: Journal of Chemical Physics Editors' Choice

Organizer: David Nesbitt

6: ATOMIC, MOLECULAR AND OPTICAL (AMO) PHYSICS (DAMOP)

6.1.1: Disorder, Localization, and Many Body Localization in AMO Systems

Atomic, molecular, and optical systems are providing new settings to explore localization - both in disordered settings with analogs to solid state systems, as well as in novel geometries such as quasiperiodic lattices. The control and isolation of AMO systems make them particularly appealing for exploring concepts surrounding "many-body localization," in which there is an interplay between disorder and interactions. AMO systems are contributing to our fundamental understanding, and providing settings for developing applications such as quantum memories.

6.1.2: Photonic Topological Materials

Topological quantum phases of electrons such as quantum Hall states, topological insulators and topological semimetals have been major topics in condensed matter physics with important implications for metrology, low-dissipation electronics, quantum computing and other device applications. Developing photonic analogues of such topological phases, and other unique photonic topological structures and states, have attracted strong recent interests. Building on such toolsets as nanophotonics, plasmonics, metamaterials, and synthetic gauge fields, the studies of photonic topological materials and states bring many exciting opportunities to engineer novel light-matter interaction and topological states, and realize new functionalities for photonics applications.

6.1.3: Hybrid Systems, Optomechanics, and Macroscopic Systems at the Quantum Limit

By combining mechanical, optical, and atomic elements, one creates systems with novel properties which can be used for answering fundamental questions and developing new technology. New ideas continue to emerge about coupling systems in ways which make the most of their characteristics (such as the long coherence times of photons, or the large coupling matrix elements in mechanical systems). These hybrid systems are becoming useful for metrology, and continue to erode the dividing line between the microscopic and the macroscopic.

6.1.4: Non-Equilibrium Physics with Cold Atoms

Cold atoms systems provide a unique new environment for studying out-of-equilibrium physics of many strongly interacting particles. The possibility to control system parameters on timescales faster than the typical dynamics make it possible to induce quantum quenches, and this is complemented by the possibility to measure a wide range of correlation functions and even entanglement as these develop in time. At the same time, it is possible to engineer and control dissipation for cold atoms in a variety of forms. These tools open opportunities to address fundamental questions that are relevant to many sub-fields of physics: How does a system respond to a sudden change in the Hamiltonian? How does a strongly interacting system relax – under which conditions and on which timescale will it reach thermal equilibrium? It also provides opportunities to use non-euqilibrium dynamics as a tool to realise interesting quantum states – this includes engineering Hamiltonians by periodic driving, exploring how continuous measurement can feed back onto many-body quantum states, and the production of new cooling schemes.

6.1.5: Advances and Applications of Numerical Methods in Cold Quantum Gases

Developments in experiments with cold quantum gases have been complemented by rapid expansion and new applications of numerical methods for both equilibrium states and time-dependent dynamics in these strongly interacting systems. This includes advances in Monte-Carlo methods for equilibrium and non-equilibrium physics, the development of density matrix renomalization group and tensor network techniques in 1D and 2D, new applications and developments with dynamical mean-field theory, and a variety of new applications of phase-space and mean-field methods for dynamics. These advances have especially begun to give new insights into strongly interacting Fermi gases and systems with long-range interactions, as well as both coherent and dissipative out-of-equilibrium dynamics in a broad range of contexts.

7: INSULATORS AND DIELECTRICS (DCMP)

7.1.1: Dielectric and Ferroic Oxides (DMP/DCOMP) (DCMP)
[Same as 11.1.1]

Complex oxides exhibit a rich variety of order parameters, such as polarization, magnetization, strain, charge and orbital degrees of freedom. The vast range of functional properties that emerge from their mutual coupling (e.g., ferroelectricity, magnetoelectricity, multiferroicity, metal-insulator transitions, defect-related properties) are the main topics of interest for this symposium. Examples of current grand challenges include:

(i) Novel mechanisms to break inversion symmetry in heterostructures and layered oxides.
(ii) Viable routes to achieve a strong coupling between polarization and ferromagnetism at room temperature.
(iii) Band-filling and bandwidth control in complex oxides (a prerequisite to harnessing charge/orbital order, magnetic transitions and metal insulator transitions).
(iv) Electric- or magnetic-field control of these phenomena - a very exciting prospect for both fundamental science and technology. (v) Structure and properties of magnetoelectric domains and domain walls of these materials.
(vi) Emerging avenues to controlling polarization, magnetism and electronic properties via strain and/or strain gradients and/or defects. Breakthroughs and progress in the theory, synthesis, characterization, and device implementations in these and other related topics are solicited for this Focus Topic.

Organizers: Manfred Fiebig (ETH Zurich) manfred.fiebig@mat.ethz.ch and Dillon Fong (Argonne National Lab) fong@anl.gov

7.1.2: Topological Materials: Synthesis and Characterization (DMP) (DCMP)

There has been explosive growth in the study of topological materials in which the combined effects of the spin-orbit coupling and fundamental symmetries yield a bulk energy gap with novel gapless surface states robust against scattering. Moreover, the field has expanded in scope to include topological superconductors, Dirac and Weyl semimetals, Kondo insulators and complex heterostructures capable of harboring exotic topologically nontrivial states of quantum matter. The observation of theoretical predictions depends greatly on sample quality and there remain significant challenges in identifying and synthesizing the underlying materials having properties amenable to the study of the surface and interface states of interest. This topic will focus on fundamental advances in the synthesis, characterization and modeling of candidate topological materials in various forms including bulk single crystals, exfoliated and epitaxial thin films, epitaxially modulated heterostructures, nanowires and nanoribbons, and theoretical studies that illuminate the synthesis effort and identify new candidate materials. Of equal interest is the characterization of these samples using structural, transport, magnetic, optical and other spectroscopic techniques, and related theoretical efforts aimed at modeling various properties and the underlying spin-textures, spin-splittings and substrate effects, with particular focus on identifying samples whose properties are dominated by the surface and interface states.

Organizers: Peter Armitage (Johns Hopkins U) npa@pha.jhu.edu, Feng Liu (U. Utah) fliu@eng.utah.edu, Sean Oh (Rutgers) ohsean@physics.rutgers.edu.

7.1.3: Many-body Perturbation Theory for Electronic Excitations in Materials (DMP) [Same as 8.1.6, 12.1.10 and 13.1.2]

Many properties of functional materials, interfaces, and nano-structures derive from electronic excitations. For example, the ionization potential, the electron affinity, the fundamental gap, dielectric screening, charge transition levels of defects or dopants, and the energy level alignment at interfaces are associated with charged excitations. Conversely, the optical gap, absorption spectra, and exciton binding energies correspond to neutral excitations. These properties are critical parameters for the performance of devices, such as transistors, light emitting diodes, and solar cells.

A proper description of electronic excitations requires theoretical approaches that go beyond ground state density functional theory (DFT). Methods originating from Green’s function based many-body perturbation theory are a natural choice. In this framework, the random phase approximation (RPA) accounts for dynamic and long-range correlation effects (e.g., van der Waals interactions) manifested in the dielectric function and in the energetics of weakly bonded systems. The GW approximation, where G is the one-particle Green’s function and W is the screened Coulomb interaction that derives from the dielectric function, provides an accurate description of charged excitations and the Bethe-Salpeter equation (BSE) of neutral excitations (including charge transfer excitations).

This focus topic is dedicated to recent advances in many-body perturbation theory methods for electronic excitations, their scalable implementations in electronic structure codes, and their applications to functional materials, interfaces, molecules, and nano-structures.

Organizers: Volker Blum (Duke) volker.blum@duke.edu, Claudia Draxl (Humboldt University of Berlin) claudia.draxl@physik.hu-berlin.de, Thomas Koerzdoerfer (U. Potsdam), Noa Marom (Tulane) nmarom@tulane.edu

7.1.4: Strongly spin-orbit coupled oxides/emergent entwinement (DMP)

Strong spin-orbit coupling (SOC) has played a central role in some of the most exciting discoveries in materials over the last few years. SOC is important for driving topologically non-trivial band structures, leading to spin-momentum locking in Rashba materials, protected surface states in topological insulators, and ultra-relativistic Dirac and Weyl quasi-particles in exotic metals. Moreover, SOC can strongly affect many-body phenomena, leading to complex broken symmetries in multi-ferroic systems or strong frustration in quantum magnets. Indeed, SOC materials are currently at the forefront of research into spin liquids, whose excitations are thought to be highly exotic, even having fractional quantum numbers. Research has largely focused on binary/ternary high-Z materials with weak correlations and mixed orbital character and transition metal oxides with strong correlations and complex competing interactions. The physics of SOC materials thus connects to some of the deepest problems in condensed matter, from topology to correlated electron phenomena. The scope of this Focus Topic will encompass 4d- and 5d-transition-metal compounds, rare earth compounds, and heavy chalcogenide compounds that exhibit a wide variety of SOC-related physical phenomena including metal-insulator transitions, Mott insulator formation, strong Rashba splittings, strong magnetic anisotropies and superconductivity.

Organizers: James Analytis (UC Berkeley) analytis@berkeley.edu; Natalia Perkins (U. Minnesota) nperkins@umn.edu; Xingjiang Zhou (Institute of Physics, Beijing) XJZhou@aphy.iphy.ac.cn

7.1.5: Organometal Halide Perovskites; Photovoltaics and beyond [Same as 12.1.11]

The field of thin-film photovoltaics (PV) has been recently enriched by the introduction of the remarkable class of hybrid organic-inorganic semiconductors, such as lead halide perovskites (for example CH3NH3PbI3), as absorber materials which allow low-cost synthesis and fabrication of PV solar cells with efficiencies exceeding 20%. The physicochemical attributes of these compounds have lead to their rapid emergence as serious candidates for cheap PV solar cells, and has raised immense interest in their fundamental physical properties. Understanding the exact impact of the crystal structure and composition on the optoelectronic properties of the hybrid perovskites is the focus of intense research at the present time. In crystalline materials, exciton diffusion length of the order of hundreds of micrometers and carrier mobilities exceeding 1000 cm2/volt*sec have been reported. Also their relatively strong photoluminescence emission has lead to several laser applications, and fabrication of efficient light emitting diodes. These compounds show several structural phase transitions at various temperatures that may complicate the interpretation of the physical properties and/or modify their optoelectronic properties driven by substantial changes in the exciton binding energy. In addition the strong spin-orbit coupling of these compounds have lead to interesting magnetic properties, and the dipole moment associated with the organic molecule in the unit cell may lead to ferroelectricity.

Organizers: Mercouri G. Kanatzidis (Northwestern) m-kanatzidis@northwestern.edu; Z. Valy Vardeny (University of Utah) val@physics.utah.edu

8: SEMICONDUCTORS (FIAP)

8.1.1: Spin Dependent Phenomena in Semiconductors (GMAG/DMP/FIAP) [Same as 10.1.5 and 22.1.4]

The field of spin dependent phenomena in semiconductors shows rapid advances as well as challenges in a widening range of new effects and materials systems (e.g. heterostructures, III-Vs, Si and Ge, diamond, organics, carbon-based materials including graphene as well as other novel two-dimensional materials), and new structures (e.g. semiconductor quantum structures and nanostructures, wires and carbon nanotubes, hybrid ferromagnetic/semiconductor structures, and van der Waals heterojunctions). This Focus Topic solicits contributions aimed at understanding spin dependent processes in magnetic and non-magnetic structures incorporating semiconducting materials. Topics include: (i) electrical and optical spin injection and detection, spin Hall effects, spin dependent topological effects, spin interference, spin filtering, spin relaxation time effects, spin dependent scattering, and spin torque; (ii) growth, characterization, electrical, optical and magnetic properties of magnetic semiconductors, nanocomposites, and hybrid ferromagnet/semiconductor structures, including quantum dots, nanocrystals, and nanowires; (iii) spin dependent transport, spin dependent thermal effects, and dynamical effects in semiconductors with or without spin-orbit interactions; (iv) manipulation, detection, and entanglement of electronic and nuclear spins in quantum systems such as dots, impurities and point defects; (v) ferromagnetism in semiconductors and semiconductor oxides; (vi) spin dependent devices and device proposals involving semiconductors; and (vii) quantum anomalous Hall effects in magnetically doped topological insulators and topological insulator/ferromagnetic insulator heterostructures, and Majorana fermions.

Organizers: Pengke Li, Department of Physics, University of Maryland, College Park, pengke@umd.edu; Masashi Shiraishi, Department of Electronic Science and Engineering, Kyoto University, shiraishi.masashi.4w@kyoto-u.ac.jp; Igor Žutić, Department of Physics, Univeristy at Buffalo, State University of New York, zigor@buffalo.edu

8.1.2: Dopants and Defects in Semiconductors (DMP/FIAP) (FIAP)

Impurities and native defects profoundly affect the electronic and optical properties of semiconductor materials. Incorporation of impurities is nearly always a necessary step for tuning the electrical properties in semiconductors. In some cases, as in dilute III-V alloys, impurities even modify the band gap. Defects control carrier concentration, mobility, lifetime, and recombination; they are also responsible for the mass-transport processes involved in migration, diffusion, and precipitation of impurities and host atoms. The control of impurities and defects is the critical factor that enables a semiconductor to be engineered for use in electronic and optoelectronic devices as has been widely recognized in the remarkable development of Si-based electronics, the current success of GaN-based blue LED and lasers, and the emergence of ZnO for nanoelectronics sensors, and transparent conducting displays. The fundamental understanding, characterization and control of defects and impurities are essential for the development of new devices, such as those based on novel wide-band gap semiconductors, spintronic materials, and lowdimensional structures.

The physics of dopants and defects in semiconductors, from the bulk to the nanoscale, including surfaces and interfaces, is the subject of this focus topic. Abstracts on experimental and theoretical investigations are solicited in areas of interest that include: the electronic, structural, optical, and magnetic properties of impurities and defects in elemental and compound semiconductors, SiO2 and alternative dielectrics, wide band-gap materials such as diamond including NV centers, SiC, group-III nitrides, two-dimensional materials including phosphorus and BN, oxide semiconductors, and the emerging organic-inorganic hybrid perovskite (e.g., MAPbI3) solar cell materials are of interest. Likewise welcomed are abstracts on specific materials challenges involving defects, e.g., in processing, characterization, property determination, including imaging and various new nanoscale probes.

Organizers: Christoph Boehme (U. Utah) boehme@physics.utah.edu and Pat Lenahan (Penn State U) pmlesm@engr.psu.edu

8.1.6: Many-body Perturbation Theory for Electronic Excitations in Materials (DMP) [Same as 7.1.3, 12.1.10 and 13.1.2]

Many properties of functional materials, interfaces, and nano-structures derive from electronic excitations. For example, the ionization potential, the electron affinity, the fundamental gap, dielectric screening, charge transition levels of defects or dopants, and the energy level alignment at interfaces are associated with charged excitations. Conversely, the optical gap, absorption spectra, and exciton binding energies correspond to neutral excitations. These properties are critical parameters for the performance of devices, such as transistors, light emitting diodes, and solar cells.

A proper description of electronic excitations requires theoretical approaches that go beyond ground state density functional theory (DFT). Methods originating from Green’s function based many-body perturbation theory are a natural choice. In this framework, the random phase approximation (RPA) accounts for dynamic and long-range correlation effects (e.g., van der Waals interactions) manifested in the dielectric function and in the energetics of weakly bonded systems. The GW approximation, where G is the one-particle Green’s function and W is the screened Coulomb interaction that derives from the dielectric function, provides an accurate description of charged excitations and the Bethe-Salpeter equation (BSE) of neutral excitations (including charge transfer excitations).

This focus topic is dedicated to recent advances in many-body perturbation theory methods for electronic excitations, their scalable implementations in electronic structure codes, and their applications to functional materials, interfaces, molecules, and nano-structures.

Organizers: Volker Blum (Duke) volker.blum@duke.edu, Claudia Draxl (Humboldt University of Berlin) claudia.draxl@physik.hu-berlin.de, Thomas Koerzdoerfer (U. Potsdam), Noa Marom (Tulane) nmarom@tulane.edu

8.1.7: 2D Materials: Semiconductors (DMP) [Same as 12.1.2]

Research exploring 2D semiconductors and their heterostructures are rapidly expanding to include a wide variety of layered material systems with diverse properties, including strong many body interactions, strong spin-orbit coupling effects, coupled spin-pseudospin physics, and topological physics etc. This Focus Topic will cover experimental and theoretical/computational work related to 2D semiconductors and their heterostructures, including large bandgap materials such as many chalcogenides (e.g., MoS2, WSe2, GaSe ReSe, etc.), phosphorene and h-BN, and small gap materials with possible topological effects (such as silicene, germanene, stanene, and Bi2Se3 etc.). Important areas related to monolayers, few-layers and heterostructures include quantum transport properties, mobility engineering, spin and pseudospin physics, 2D exciton physics, defect engineering on optical and electronic properties, spin and valley Hall effects, understanding the role of the dielectric environment, many-body effects, and magnetic properties.

Organizers: Jeanie Lau (UC Riverside) jeanie.lau@ucr.edu, Xiaodong Xu (U. Washington) xiaodongx@gmail.com, Xiaobo Yin (U. Colorado) Xiaobo.Yin@Colorado.EDU

9: SUPERCONDUCTIVITY (DCMP)

9.1.1: Fe-based Superconductors (DMP/DCOMP)

Substantial experimental and theoretical progress has been made toward understanding the unusual normal and superconducting state properties of iron based superconductors (IBS). Yet, many challenges and controversies exist, often driven by recent discoveries of new or improved materials whose properties differ radically from the original set. Among the current challenges are the origin of the dramatically enhanced Tc in single-layer FeSe, and the reasons for nematicity without long range magnetic order in bulk FeSe. This Focus Topic will cover the latest experimental and theoretical issues pertaining to both normal and superconducting properties of IBS and their parent compounds, both pnictide and chalcogenide based. By better understanding the relationship between these two families, how the different crystalline, magnetic and electronic structures in IBS relate to the high critical temperatures, and how the these systems compare to cuprates and other novel superconducting materials, the goal is to enhance the potential for discovering new superconducting systems with higher Tc's.

Organizers: Ian Fisher (Stanford U.) irfisher@stanford.edu, Peter Hirschfeld (University of Florida) pjh@phys.ufl.edu, Jenny Hoffman (Harvard U./U. British Columbia) jhoffman@physics.harvard.edu

10: MAGNETISM (GMAG)

10.1.1: Magnetic Nanostructures: Materials and Phenomena (GMAG/DMP)

Reduced dimensionality and confinement often lead to magnetic structures and spin behavior that is markedly different from that of bulk materials. This Focus Topic explores the advances in magnetic nanostructures, the novel properties that arise in magnetic materials at the nanoscale, and the advanced characterization tools required for understanding and designing these properties. Magnetic nanostructures of interest include thin films, multilayers, superlattices, nanoparticles, nanowires, nanorings, nanocomposite materials, hybrid nanostructures, magnetic point contacts, and self-assembled as well as patterned magnetic arrays. Sessions will include talks on the methods used to synthesize such nanostructures, the variety of materials used, and the latest, original theoretical and experimental advances. Synthesis and characterization techniques that demonstrate nano- or atomic-scale control of properties will be featured. Phenomena and properties of interest include: magnetization dynamics, magnetic interactions, magnetic quantum confinement, spin tunneling and spin crossover, proximity and structural disorder effects, strain effects, microwave resonance and microwave assisted reversal, magnetic anisotropy, and thermal and quantum fluctuations.

Organizers: Bethanie Stadler, University of Minnesota, stadler@umn.edu; Kathryn Krycka, NIST, kathryn.krycka@nist.gov; Sujoy Roy, Lawrence Berkeley National Lab, sroy@lbl.gov

10.1.2: Emergent Properties in Bulk Complex Oxides (GMAG/DMP)

The emergence of novel states of matter, arising from the intricate coupling of electronic and lattice degrees of freedom, is a unique feature in strongly correlated electron systems. This Focus Topic explores the nature of such ordered states observed in bulk compounds of transition metal oxides and multiferroics; it will provide a forum to discuss recent developments in first principles theory, simulation, synthesis, and characterization, with the aim of covering basic aspects and identifying future key directions in bulk oxides. Of special interest are the ways in which the spin, lattice, charge, and orbital degrees of freedom cooperate, compete, and/or reconstruct in transition metal oxides to produce novel phenomena as well as the more recent emergence of novel magnetic states, often with unique topological properties, that can arise from the interplay of spin-orbit coupling and Coulomb interactions. Associated with this complexity is a tendency for new forms of order, such as the formation of stripes, ferroic states, spin-orbit entangled states or phase separation. An additional focus of this session is on how competing interactions result in spatial correlations over multiple length scales, resulting in enhanced electronic and magnetic susceptibilities and responses to external stimuli.

Organizers: Nandini Trivedi, Department of Physics, The Ohio State University, trivedi.15@osu.edu; Stephen Wilson, Materials Department, University of California, Santa Barbara, stephendwilson@engineering.ucsb.edu; Daniel Phelan, Materials Science Division, Argonne National Laboratory, dphelan@anl.gov

10.1.3: Magnetic Oxide Thin Films and Heterostructures (GMAG/DMP)

The intricate interactions between the electronic and structural degrees of freedom make the magnetism in complex oxides one of the most exciting fields of research. When magnetic oxides are prepared in the form of thin films and heterostructures, they can exhibit additional effects due to extensive freedom in utilizing external forces and design flexibility, such as strain, lattice symmetry, orientation, dimension, size, and interfacing. Thus, a wide variety of interfacial phenomena such as charge transfer, orbital reconstruction, proximity effects, and modifications to local atomic structure come into play. Emergent electronic ground states at oxide interfaces generate exciting new prospects both for discovery of fundamental physics and development of technological applications. This Focus Topic is dedicated to the progress in the knowledge, methodologies and tools in the field of magnetism of oxide thin films, heterostructures, superlattices, and nanostructures, also with respect to the competition with the rich variety of other physical properties. Synthesis, characterization, theory, and novel device physics are emphasized. Specific areas of interest include, but are not limited to, growth of oxide thin films and heterostructures, control of their magnetic properties and ordering, magnetotransport, magnetic behavior in strongly correlated systems, strong spin-orbit coupling effects, diluted magnetism, magnetoelectric phenomena, coupling of atomic and magnetic structures, and recent developments in theoretical prediction and materials-by-design approaches. Advances in techniques to probe and image magnetic order and transitions in complex oxide thin films (including scanning probes, optical, electron, neutron, and synchrotron-based techniques) are also emphasized. Note that overlap exists with other DMP and GMAG focus sessions. As a rule of thumb, if magnetism plays a key role in the investigation, then the talk is appropriate for this focus topic.

Organizers: Ho Nyung Lee, Oak Ridge National Laboratory, hnlee@ornl.gov; Carmela Aruta, National Research Council CNR-SPIN Rome, carmela.aruta@spin.cnr.it; Philip J. Ryan, Argonne National Laboratory, pryan@aps.anl.gov

10.1.4: Spin Transport and Magnetization Dynamics in Metals-based Systems (GMAG/DMP/FIAP)

Spin-related effects in metals and ferromagnetic heterostructures are of great interest from a fundamental science as well as from an application orientated point of view. Fundamental spin-dependent transport physics, novel materials and thin film structures are being actively explored in metallic multilayer-based junctions and magnetic tunnel junctions for deeper understanding and potentially new functional materials and devices. Discoveries like giant- or tunneling-magnetoresistance have rapidly moved to applications, and uses of more recent discoveries, including thermal effects, spin-transfer torque, the spin Hall effect and chiral domain walls, are imminent.

This Focus Topic aims to capture new developments in these areas, including experimental and theoretical aspects of spin transport and magnetization dynamics in mostly metal-based systems, such as ultrathin films, lateral nanostructures, perpendicular nanopillars, and tunnel junctions. In particular, contributions describing new results in the following areas are solicited: (i) The interplay between spin currents and magnetization dynamics in magnetic nanostructures; spin-transfer, spin-pumping and related phenomena, including current-induced magnetization dynamics in heterostructures and domain wall motion in magnetic wires; (ii) Theoretical predictions and/or experimental discovery of half-metallic band structures, both in bulk solids and at the surfaces of thin films. Spin transport and magnetization dynamics in magnetic nanostructures (e.g. TMR, CPP-GMR and lateral spin valve structures) based on half-metallic materials; (iii) Exchange bias on steady-state and dynamic properties of magnetic films and nanostructures including but not limited to: field-like and damping-like torques on magnetic films and nanostructures arising from the spin-orbit interaction, including, but not limited to the spin-Hall effect, the inverse spin-Hall effect, anomalous-Hall effects, and microscopic mechanisms of magnetization damping; (iv) Electric field control of magnetic properties (e.g. anisotropy, phase transition,…), including but not limited to: hybrid metals/oxide structures, piezoelectric layer coupled to ferromagnetic films, electrolyte/ferromagnetic systems; (v) Ultrafast magnetization response to (and reversal by) intense laser pulses; magnetization dynamics at elevated temperatures and thermally assisted magnetization reversal; (vi) Thermoelectric spin phenomena such as giant-magneto thermopower and Peltier effects, spin-Seebeck effect, spin and anomalous Nernst and Ettingshausen effects (spin caloritronics); (vii) Thermal gradient and/or RF driven magnonic magnetization dynamics in nanostructures including spin wave excitation, propagation, and detection. Interactions between electronic spin-current and magnon propagations in thin film and device structures; (viii) General considerations of spin-angular momentum current flow, energy flow, and entropy flow, conservation laws and Onsager-reciprocal relationships.

Organizers: Olof Karis, Uppsala University, olof.karis@physics.uu.se; Hans Nembach, NIST Boulder, hans.nembach@nist.gov; Kyung-Jin Lee, Korea University, kj_lee@korea.ac.kr; William Bailey, Columbia University, web54@columbia.edu

10.1.5: Spin Dependent Phenomena in Semiconductors (GMAG/DMP/FIAP)

The field of spin dependent phenomena in semiconductors shows rapid advances as well as challenges in a widening range of new effects and materials systems (e.g. heterostructures, III-Vs, Si and Ge, diamond, organics, carbon-based materials including graphene as well as other novel two-dimensional materials), and new structures (e.g. semiconductor quantum structures and nanostructures, wires and carbon nanotubes, hybrid ferromagnetic/semiconductor structures, and van der Waals heterojunctions). This Focus Topic solicits contributions aimed at understanding spin dependent processes in magnetic and non-magnetic structures incorporating semiconducting materials. Topics include: (i) electrical and optical spin injection and detection, spin Hall effects, spin dependent topological effects, spin interference, spin filtering, spin relaxation time effects, spin dependent scattering, and spin torque; (ii) growth, characterization, electrical, optical and magnetic properties of magnetic semiconductors, nanocomposites, and hybrid ferromagnet/semiconductor structures, including quantum dots, nanocrystals, and nanowires; (iii) spin dependent transport, spin dependent thermal effects, and dynamical effects in semiconductors with or without spin-orbit interactions; (iv) manipulation, detection, and entanglement of electronic and nuclear spins in quantum systems such as dots, impurities and point defects; (v) ferromagnetism in semiconductors and semiconductor oxides; (vi) spin dependent devices and device proposals involving semiconductors; and (vii) quantum anomalous Hall effects in magnetically doped topological insulators and topological insulator/ferromagnetic insulator heterostructures, and Majorana fermions.

Organizers: Pengke Li, Department of Physics, University of Maryland, College Park, pengke@umd.edu; Masashi Shiraishi, Department of Electronic Science and Engineering, Kyoto University, shiraishi.masashi.4w@kyoto-u.ac.jp; Igor Žutić, Department of Physics, Univeristy at Buffalo, State University of New York, zigor@buffalo.edu

10.1.6: Frustrated Magnetism (GMAG/DMP)

Simple antiferromagnets on bipartite lattices have well-understood ground states, elementary excitations, thermodynamic phases and phase transitions. At the forefront of current research are frustrated magnets where competing interactions suppress magnetic order and may lead to qualitatively new behavior.

Frustrated magnets may realize novel quantum-disordered ground states with fractionalized excitations akin to those found in one-dimensional antiferromagnets, but with a number of novel features. They are often characterized by significant spin-orbit and crystal-field interactions as well as by varying degree of spatial anisotropy. This Focus Topic solicits abstracts for presentations that explore both theoretical and experimental aspects of the field. The themes to be represented are united by geometrical frustration: valence-bond solids, spin nematics, and other exotic ordered states; spin ice, quantum spin liquids, order from disorder, magnetoelastic coupling, and novel field-induced behavior; synthesis and modeling of new materials with magnetic frustration. Also of interest are the effects of strongly fluctuating spins on properties beyond magnetism, including charge, spin, and energy transport, and ferroelectricity.

Organizers: Oleg Starykh, Department of Physics and Astronomy, University of Utah, starykh@physics.utah.edu; Jayasimha Atulasimha, Mechanical and Nuclear Engineering, Virginia Commonwealth University, jatulasimha@vcu.edu; Kate Ross, Department of Physics, Colorado State University, Kate.Ross@colostate.edu

10.1.7: Spin-orbit Mediated Chiral Spin Textures (GMAG/DMP)

A strong spin-orbit interaction combined with inversion symmetry breaking gives rise to a finite Dzyaloshinskii-Moriya interaction, which manifests itself as the formation of chiral spin textures. The novel properties of these textures offer many exciting opportunities in the fields of nanomagnetism and spintronics. This Focus Session will address the most recent developments in the field of chiral spin textures in strongly spin-orbit coupled systems. It will cover (bulk/thin-film) material synthesis and characterization, numerical and analytical modeling, and device design and measurement, combining experimental and theoretical aspects of the field. Specific areas of interest include, but are not limited to: vortex-like magnetic skyrmions in bulk systems – B20 compounds and beyond, N�el skyrmions in interfacially asymmetric thin-film heterostructures, chiral magnetic domain walls, chiral magnetization dynamics, spin Hall effects, spin-orbit torques, chiral Dzyaloshinskii-Moriya interactions, interfacial magnetism, topological transport phenomena, emergent electrodynamics, and novel logic and memory architectures based on non-trivial topological spin textures. Advanced techniques to study the chiral spin textures, such as spin-polarized scanning tunneling microscopy, magneto-optical Kerr effect microscope, Brillouin light scattering spectroscopy, spin-polarized low energy electron microscopy, NV center microscopy, Lorentz transmission electron microscopy, and synchrotron-based techniques will also be included. The key future directions of the field will be identified. It is expected that this Focus Session will not only promote the fundamental understanding of chiral spin textures and their dynamics, but also facilitate progress towards potential technological applications.

Organizers: Geoffrey Stephen Beach, Massachusetts Institute of Technology, gbeach@mit.edu; Wanjun Jiang, Argonne National Laboratory, jiangw@anl.gov; Christopher Marrows, University of Leeds, c.h.marrows@leeds.ac.uk

10.1.8: Low-dimensional and Molecular Magnetism (GMAG/DMP)

The possibility of reduction to zero-dimensionality allows exploration of novel size and quantum effects in magnetic systems. While single spins can be isolated in semiconducting devices or by scanning probe techniques, the molecular approach introduces synthetic flexibility, providing the possibility of engineering the magnetic quantum response of a spin system. The development and study of molecular and low-dimensional magnetic systems continues to provide a fertile testing ground to explore complex magnetic behavior and new challenges for the development of experimental techniques and theoretical models. New frontiers are also represented by the possibility of combining low dimensional magnetic systems in hybrid architectures and to study the interplay between spins and functional nanostructures. This Focus Topic solicits abstracts that explore inorganic and organic molecule-based, as well as solid state, systems, and both theoretical and experimental aspects of the field. Topics of interest include: magnetism in zero, one, and two dimensions (e.g. quantum dots, single molecule magnets, spin chains, interfaces between molecular spins and functional surfaces), spin-orbit and super-exchange couplings, quantum critical low dimensional spin systems, topological excitations, quantum tunneling of magnetization, coherent spin dynamics and quantum correlation (entanglement), and novel field-induced behavior.

Organizers: Chris Landee, Clark University, clandee@clarku.edu; Marco Affronte, University of Modena and Reggio Emilia (Italy) marco.affronte@unimore.it; Mark Meisel, University of Florida, meisel@phys.ufl.edu

11: STRONGLY CORRELATED SYSTEMS, INCLUDING QUANTUM FLUIDS AND SOLIDS (DCMP)

11.1.1: Dielectric and Ferroic Oxides (DMP/DCOMP) (DCMP)
[Same as 7.1.1]

Complex oxides exhibit a rich variety of order parameters, such as polarization, magnetization, strain, charge and orbital degrees of freedom. The vast range of functional properties that emerge from their mutual coupling (e.g., ferroelectricity, magnetoelectricity, multiferroicity, metal-insulator transitions, defect-related properties) are the main topics of interest for this symposium. Examples of current grand challenges include:

(i) Novel mechanisms to break inversion symmetry in heterostructures and layered oxides.
(ii) Viable routes to achieve a strong coupling between polarization and ferromagnetism at room temperature.
(iii) Band-filling and bandwidth control in complex oxides (a prerequisite to harnessing charge/orbital order, magnetic transitions and metal insulator transitions).
(iv) Electric- or magnetic-field control of these phenomena - a very exciting prospect for both fundamental science and technology. (v) Structure and properties of magnetoelectric domains and domain walls of these materials.
(vi) Emerging avenues to controlling polarization, magnetism and electronic properties via strain and/or strain gradients and/or defects. Breakthroughs and progress in the theory, synthesis, characterization, and device implementations in these and other related topics are solicited for this Focus Topic.

Organizers: Manfred Fiebig (ETH Zurich) manfred.fiebig@mat.ethz.ch and Dillon Fong (Argonne National Lab) fong@anl.gov

11.1.2: Emergent Properties in Bulk Complex Oxides (GMAG/DMP) [Same as 10.1.2]

The emergence of novel states of matter, arising from the intricate coupling of electronic and lattice degrees of freedom, is a unique feature in strongly correlated electron systems. This Focus Topic explores the nature of such ordered states observed in bulk compounds of transition metal oxides and multiferroics; it will provide a forum to discuss recent developments in first principles theory, simulation, synthesis, and characterization, with the aim of covering basic aspects and identifying future key directions in bulk oxides. Of special interest are the ways in which the spin, lattice, charge, and orbital degrees of freedom cooperate, compete, and/or reconstruct in transition metal oxides to produce novel phenomena as well as the more recent emergence of novel magnetic states, often with unique topological properties, that can arise from the interplay of spin-orbit coupling and Coulomb interactions. Associated with this complexity is a tendency for new forms of order, such as the formation of stripes, ferroic states, spin-orbit entangled states or phase separation. An additional focus of this session is on how competing interactions result in spatial correlations over multiple length scales, resulting in enhanced electronic and magnetic susceptibilities and responses to external stimuli.

Organizers: Nandini Trivedi, Department of Physics, The Ohio State University, trivedi.15@osu.edu; Stephen Wilson, Materials Department, University of California, Santa Barbara, stephendwilson@engineering.ucsb.edu; Daniel Phelan, Materials Science Division, Argonne National Laboratory, dphelan@anl.gov

11.1.3: Magnetic Oxide Thin Films and Heterostructures (GMAG/DMP) [Same as 10.1.3 and 12.1.8]

The intricate interactions between the electronic and structural degrees of freedom make the magnetism in complex oxides one of the most exciting fields of research. When magnetic oxides are prepared in the form of thin films and heterostructures, they can exhibit additional effects due to extensive freedom in utilizing external forces and design flexibility, such as strain, lattice symmetry, orientation, dimension, size, and interfacing. Thus, a wide variety of interfacial phenomena such as charge transfer, orbital reconstruction, proximity effects, and modifications to local atomic structure come into play. Emergent electronic ground states at oxide interfaces generate exciting new prospects both for discovery of fundamental physics and development of technological applications. This Focus Topic is dedicated to the progress in the knowledge, methodologies and tools in the field of magnetism of oxide thin films, heterostructures, superlattices, and nanostructures, also with respect to the competition with the rich variety of other physical properties. Synthesis, characterization, theory, and novel device physics are emphasized. Specific areas of interest include, but are not limited to, growth of oxide thin films and heterostructures, control of their magnetic properties and ordering, magnetotransport, magnetic behavior in strongly correlated systems, strong spin-orbit coupling effects, diluted magnetism, magnetoelectric phenomena, coupling of atomic and magnetic structures, and recent developments in theoretical prediction and materials-by-design approaches. Advances in techniques to probe and image magnetic order and transitions in complex oxide thin films (including scanning probes, optical, electron, neutron, and synchrotron-based techniques) are also emphasized. Note that overlap exists with other DMP and GMAG focus sessions. As a rule of thumb, if magnetism plays a key role in the investigation, then the talk is appropriate for this focus topic.

Organizers: Ho Nyung Lee, Oak Ridge National Laboratory, hnlee@ornl.gov; Carmela Aruta, National Research Council CNR-SPIN Rome, carmela.aruta@spin.cnr.it; Philip J. Ryan, Argonne National Laboratory, pryan@aps.anl.gov

12: COMPLEX STRUCTURED MATERIALS, INCLUDING GRAPHENE (DCMP)

12.1.1: 2D Materials: Synthesis, Defects, Structure and Properties (DMP)

The interest in two dimensional (2D) materials is rapidly spreading across all scientific and engineering disciplines due to their exceptional chemical, mechanical, optical and electrical properties, which not only provide a platform to investigate fundamental physical phenomena but also promise solutions to the most relevant technological challenges. 2D materials find their immediate application in field effect transistors, gas sensors, bio-detectors, mechanical resonators, optical modulators and energy harvesting devices with superior performances that have already been demonstrated in prototype devices. However, the true impact will only be made if the initial breakthroughs are transformed into commercial technologies. A major challenge towards the commercialization of 2D materials is the large area, scalable and controllable growth of highly crystalline layers in a cost effective way. So far the best quality samples of 2D materials have been obtained through micromechanical exfoliation of naturally occurring single crystals. Chemical vapor deposition (CVD) is the most widely used bottom-up technique to grow large area 2D-materials. Several top-down approaches have also been adopted based on bulk liquid phase chemical and electrochemical exfoliation. The 2D focus topic will cover:
  • Experimental, theoretical, and computational studies illuminating various aspects of the growth process including, e. g., layer number and stacking geometry control, the formation of topological and structural defects, grain size and grain boundary control, and the effect of substrate chemistry, crystallography and strain
  • Methods of doping
  • Templated or bottom-up growth or top-down synthesis of nanostructures and integration with other materials
  • Characterization and modeling of the structural, mechanical, electronic, and optical properties of the synthesized 2D materials

Organizers: Manish Chhowalla (Rutgers) manish1@rci.rutgers.edu, Saptarshi Das (Argonne National Lab) das@anl.gov, Chongwu Zhou (USC) chongwuz@usc.edu

12.1.2: 2D Materials: Semiconductors (DMP) [Same as 8.1.7]

Research exploring 2D semiconductors and their heterostructures are rapidly expanding to include a wide variety of layered material systems with diverse properties, including strong many body interactions, strong spin-orbit coupling effects, coupled spin-pseudospin physics, and topological physics etc. This Focus Topic will cover experimental and theoretical/computational work related to 2D semiconductors and their heterostructures, including large bandgap materials such as many chalcogenides (e.g., MoS2, WSe2, GaSe ReSe, etc.), phosphorene and h-BN, and small gap materials with possible topological effects (such as silicene, germanene, stanene, and Bi2Se3 etc.). Important areas related to monolayers, few-layers and heterostructures include quantum transport properties, mobility engineering, spin and pseudospin physics, 2D exciton physics, defect engineering on optical and electronic properties, spin and valley Hall effects, understanding the role of the dielectric environment, many-body effects, and magnetic properties.

Organizers: Jeanie Lau (UC Riverside) jeanie.lau@ucr.edu, Xiaodong Xu (U. Washington) xiaodongx@gmail.com, Xiaobo Yin (U. Colorado) Xiaobo.Yin@Colorado.EDU

12.1.3: Devices from 2D Materials: Function, Fabrication and Characterization

With the rapid progress in the research on 2D materials, including graphene and other layered material systems, a wide variety of properties and functionalities have emerged that have broad scientific and technological significance. The rational design of devices consisting of 2D materials calls for improved understanding of their intrinsic and extrinsic properties that are critical to the device functionality, as well as their integration with other device components. The development of these 2D materials based devices also requires solutions to problems associated with material functionalization, structural fabrication, and device characterization. This Focus Topic will cover experimental and theoretical/computational work related to devices based on the growing array of 2D materials that exhibit a wide variety of behaviors – such as metallic, semiconducting, insulating, magnetic, superconducting, and various strongly correlated electronic phenomena. These 2D materials include (but are not limited to) graphene, transition-metal chalcogenides (e.g., MoS2, WSe2, NbSe2, TaS2, FeSe etc.), silicene, germanane, stannanane, phosphorene, topological insulators (e.g., Bi2Se3, Bi2Te3, etc.), layered oxides (e.g., BSCCO), and large band gap materials such as h-BN. We invite contributions on topics including: (i) the functionalization, fabrication, measurements, and modeling of devices based on the unique properties of 2D materials in the single- or multi-layered forms as well as their heterostructures; (ii) proof-of-principle studies focusing on the electronic, magnetic, optical, mechanical, thermal, and chemical behaviors of 2D materials relevant for device applications; and (iii) interfacial, environmental, and system-based properties and behaviors inherent to the application of 2D materials in future devices.

Organizers: Xia Hong (U. Nebraska-Lincoln) xia.hong@unl.edu, Kin Fai Mak (Penn State U) kzm11@psu.edu, Douglas R. Strachan (U. Kentucky) doug.strachan@uky.edu

12.1.4: 2D Materials: Metals, Superconductors, and Correlated Materials (DMP)

After the discovery of graphene and other two-dimensional (2D) semiconductors and semimetals, research exploring 2D materials is rapidly expanding to include a wide variety of layered material systems with diversely different properties. There is enormous interest in building functional structures and devices based on these novel 2D materials, some possibly integrated with graphene or 2D semiconductors. This symposium will cover experimental and theoretical/computational work related to 2D materials that are metallic, superconductors, or have other correlated electronic phases such as charge or spin density waves, Mott insulators, etc. Examples of these 2D materials include various types of layered chalcogenides (eg. NbSe2, TaS2, FeSe) and oxides (eg. BSCCO, V2O5). Particular focus will be on the electronic, thermal, magnetic, and optical properties and functions of few-layers and monolayers of these materials and their heterostructures. Material synthesis (in either bulk or nanostructure form), device fabrication and integration are also included, as well as applications exploiting unique properties of these materials.

Organizers: Alexey Bezryadin (U. Illinois Urbana-Champaign) bezryadi@illinois.edu, Yong P. Chen (Purdue) yongchen@purdue.edu, Xuan Gao (Case Western Reserve U.) xxg15@case.edu

12.1.5: Carbon Nanotubes and Related Materials: Synthesis, Properties, and Applications (DMP) (DCMP)

Interest in the fundamental properties and applications of carbon nanotubes and related materials remains high. This is because of their unique combination of electrical, chemical, mechanical, thermal, optical, spectroscopic and magnetic properties. This focus topic addresses recent developments in the fundamental understanding of nanotubes and related materials, including synthesis, characterization, processing, purification, chemical, mechanical, thermal, electrical, optical, and magnetic properties. This session will highlight how these properties lead to new fundamental physical phenomena and existing or potential applications for interconnects, transistors, thermal management, composites, super-capacitors, nanosensors, nanoprobes, field emitters, storage media, magnetic devices, etc.. Experimental and theoretical contributions are solicited in the following areas:
  • Synthesis and characterization of nanotubes, nanohorns, nanocones, and related nanostructures;
  • Control or optimization of growth, including helicity control and in-situ studies;
  • Purification, separation, chemical functionalization, alignment/assembly;
  • Structure and properties of hybrid systems, including filled and chemically modified carbon nanotubes and nanotube peapods;
  • Mechanical and thermal properties of these nanostructures and their composites;
  • Electrical and magnetic properties of these systems;
  • Mesoscopic, structural, optical, opto-electronic and transport properties as well as their spectroscopic characterization.
  • BN and other inorganic nanotubes; other 3D forms of sp2-carbon
The focus topic will also cover the broad applications of these nanosystems, including:
  • Electronic devices including interconnects, supercapacitors, transistors, memory;
  • Thermal management applications;
  • Multifunctional nanotube composites;
  • Chemical and bio-sensing applications;
  • Field emission;
  • New generations of magnetic and electronic devices

Organizers: Zhihong Chen (Purdue) zhchen@purdue.edu, Shu-Jen Han (IBM) sjhan@us.ibm.com

12.1.6: Van der Waals Bonding in Advanced Materials (DMP) (DCMP)

Van der Waals interactions are ubiquitous in nature and play an important role in the structure, stability, and function of molecules and materials studied across all of the major disciplines of science, ranging from structural biology to supramolecular chemistry and condensed matter physics. While van der Waals interactions are considerably weaker than covalent bonds they have structure-directing ability and often control the physical properties of a material. These non-bonded interactions are inherently quantum mechanical in nature and result from dynamical correlation among collections of electrons, and remain a substantial challenge to experimentalists and theorists. Hence, the aim of this Focus Topic is to directly address this challenge by highlighting the current state-of-the-art in materials design and synthesis, as well as experimental and theoretical approaches to better understand van der Waals interactions. In doing so, we hope to lay the groundwork for future collaborative research - an approach that is necessary for describing these fundamental interactions in materials of increasing complexity.

Organizers: Martin Head-Gordon (University of California, Berkeley) mhg@cchem.berkeley.edu, Jamie L. Manson (Eastern Washington University) jmanson@ewu.edu and John Singleton (Los Alamos National Laboratory) jsingle@lanl.gov

12.1.7: Computational Discovery and Design of New Materials (DMP/DCOMP) (DCMP)

Advances in algorithms, computational power, and the ability to predictively model physical phenomena are spurring the computational discovery and design of novel materials, allowing for virtual materials synthesis and characterization before their realization in the laboratory. This focus topic will cover studies at the frontier of computational materials discovery and design, ranging from quantum-level prediction to macro-scale property optimization. Topics of interest include, but are not limited to: Computational materials design and discovery, high-throughput computation and automatized data analysis, computational materials databases, materials informatics, data mining, machine learning, global structure and property optimizations, algorithms for searching the structure/composition space, first principles property prediction and methods for improved accuracy or efficiency, computational modeling of materials synthesis. Of particular interest are contributions that apply novel data/computation-intensive approaches to materials design, that feature a strong connection to experiment, and those that translate physical insights gained from computation into advanced materials by design. The application focus broadly covers electronic materials, ranging from low-power electronics (Mottronics), energy conversion and storage materials (thermoelectrics, batteries, fuel cells, photovoltaics), to novel materials for non-linear optics and data processing (spintronics).

Organizers: Sahar Sharifzadeh (Boston University) ssharifz@bu.edu, Stephan Lany (NREL) stephan.lany@nrel.gov

12.1.8: Magnetic Oxide Thin Films and Heterostructures (GMAG/DMP) [Same as 10.1.3 and 11.1.3]

The intricate interactions between the electronic and structural degrees of freedom make the magnetism in complex oxides one of the most exciting fields of research. When magnetic oxides are prepared in the form of thin films and heterostructures, they can exhibit additional effects due to extensive freedom in utilizing external forces and design flexibility, such as strain, lattice symmetry, orientation, dimension, size, and interfacing. Thus, a wide variety of interfacial phenomena such as charge transfer, orbital reconstruction, proximity effects, and modifications to local atomic structure come into play. Emergent electronic ground states at oxide interfaces generate exciting new prospects both for discovery of fundamental physics and development of technological applications. This Focus Topic is dedicated to the progress in the knowledge, methodologies and tools in the field of magnetism of oxide thin films, heterostructures, superlattices, and nanostructures, also with respect to the competition with the rich variety of other physical properties. Synthesis, characterization, theory, and novel device physics are emphasized. Specific areas of interest include, but are not limited to, growth of oxide thin films and heterostructures, control of their magnetic properties and ordering, magnetotransport, magnetic behavior in strongly correlated systems, strong spin-orbit coupling effects, diluted magnetism, magnetoelectric phenomena, coupling of atomic and magnetic structures, and recent developments in theoretical prediction and materials-by-design approaches. Advances in techniques to probe and image magnetic order and transitions in complex oxide thin films (including scanning probes, optical, electron, neutron, and synchrotron-based techniques) are also emphasized. Note that overlap exists with other DMP and GMAG focus sessions. As a rule of thumb, if magnetism plays a key role in the investigation, then the talk is appropriate for this focus topic.

Organizers: Ho Nyung Lee, Oak Ridge National Laboratory, hnlee@ornl.gov; Carmela Aruta, National Research Council CNR-SPIN Rome, carmela.aruta@spin.cnr.it; Philip J. Ryan, Argonne National Laboratory, pryan@aps.anl.gov

12.1.10: Many-body Perturbation Theory for Electronic Excitations in Materials (DMP) [Same as 7.1.3, 8.1.6 and 13.1.2]

Many properties of functional materials, interfaces, and nano-structures derive from electronic excitations. For example, the ionization potential, the electron affinity, the fundamental gap, dielectric screening, charge transition levels of defects or dopants, and the energy level alignment at interfaces are associated with charged excitations. Conversely, the optical gap, absorption spectra, and exciton binding energies correspond to neutral excitations. These properties are critical parameters for the performance of devices, such as transistors, light emitting diodes, and solar cells.

A proper description of electronic excitations requires theoretical approaches that go beyond ground state density functional theory (DFT). Methods originating from Green’s function based many-body perturbation theory are a natural choice. In this framework, the random phase approximation (RPA) accounts for dynamic and long-range correlation effects (e.g., van der Waals interactions) manifested in the dielectric function and in the energetics of weakly bonded systems. The GW approximation, where G is the one-particle Green’s function and W is the screened Coulomb interaction that derives from the dielectric function, provides an accurate description of charged excitations and the Bethe-Salpeter equation (BSE) of neutral excitations (including charge transfer excitations).

This focus topic is dedicated to recent advances in many-body perturbation theory methods for electronic excitations, their scalable implementations in electronic structure codes, and their applications to functional materials, interfaces, molecules, and nano-structures.

Organizers: Volker Blum (Duke) volker.blum@duke.edu, Claudia Draxl (Humboldt University of Berlin) claudia.draxl@physik.hu-berlin.de, Thomas Koerzdoerfer (U. Potsdam), Noa Marom (Tulane) nmarom@tulane.edu

12.1.11: Organometal Halide Perovskites; Photovoltaics and beyond [Same as 7.1.5]

The field of thin-film photovoltaics (PV) has been recently enriched by the introduction of the remarkable class of hybrid organic-inorganic semiconductors, such as lead halide perovskites (for example CH3NH3PbI3), as absorber materials which allow low-cost synthesis and fabrication of PV solar cells with efficiencies exceeding 20%. The physicochemical attributes of these compounds have lead to their rapid emergence as serious candidates for cheap PV solar cells, and has raised immense interest in their fundamental physical properties. Understanding the exact impact of the crystal structure and composition on the optoelectronic properties of the hybrid perovskites is the focus of intense research at the present time. In crystalline materials, exciton diffusion length of the order of hundreds of micrometers and carrier mobilities exceeding 1000 cm2/volt*sec have been reported. Also their relatively strong photoluminescence emission has lead to several laser applications, and fabrication of efficient light emitting diodes. These compounds show several structural phase transitions at various temperatures that may complicate the interpretation of the physical properties and/or modify their optoelectronic properties driven by substantial changes in the exciton binding energy. In addition the strong spin-orbit coupling of these compounds have lead to interesting magnetic properties, and the dipole moment associated with the organic molecule in the unit cell may lead to ferroelectricity.

Organizers: Mercouri G. Kanatzidis (Northwestern) m-kanatzidis@northwestern.edu; Z. Valy Vardeny (University of Utah) val@physics.utah.edu