Showing papers in "Journal of Physics: Condensed Matter in 2020"

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools.

Abstract: QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented,a#13; the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings,a#13; simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more.a#13; Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation detailsa#13; not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.a#13;

Wannier90 as a community code: new features and applications.

Abstract: Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.

Skyrmion-electronics: writing, deleting, reading and processing magnetic skyrmions toward spintronic applications.

Abstract: The field of magnetic skyrmions has been actively investigated across a wide range of topics during the last decades. In this topical review, we mainly review and discuss key results and findings in skyrmion research since the first experimental observation of magnetic skyrmions in 2009. We particularly focus on the theoretical, computational and experimental findings and advances that are directly relevant to the spintronic applications based on magnetic skyrmions, i.e. their writing, deleting, reading and processing driven by magnetic field, electric current and thermal energy. We then review several potential applications including information storage, logic computing gates and non-conventional devices such as neuromorphic computing devices. Finally, we discuss possible future research directions on magnetic skyrmions, which also cover rich topics on other topological textures such as antiskyrmions and bimerons in antiferromagnets and frustrated magnets.

The 2020 motile active matter roadmap

Abstract: Activity and autonomous motion are fundamental in living and engineering systems. This has stimulated the new field of 'active matter' in recent years, which focuses on the physical aspects of propulsion mechanisms, and on motility-induced emergent collective behavior of a larger number of identical agents. The scale of agents ranges from nanomotors and microswimmers, to cells, fish, birds, and people. Inspired by biological microswimmers, various designs of autonomous synthetic nano- and micromachines have been proposed. Such machines provide the basis for multifunctional, highly responsive, intelligent (artificial) active materials, which exhibit emergent behavior and the ability to perform tasks in response to external stimuli. A major challenge for understanding and designing active matter is their inherent nonequilibrium nature due to persistent energy consumption, which invalidates equilibrium concepts such as free energy, detailed balance, and time-reversal symmetry. Unraveling, predicting, and controlling the behavior of active matter is a truly interdisciplinary endeavor at the interface of biology, chemistry, ecology, engineering, mathematics, and physics. The vast complexity of phenomena and mechanisms involved in the self-organization and dynamics of motile active matter comprises a major challenge. Hence, to advance, and eventually reach a comprehensive understanding, this important research area requires a concerted, synergetic approach of the various disciplines. The 2020 motile active matter roadmap of Journal of Physics: Condensed Matter addresses the current state of the art of the field and provides guidance for both students as well as established scientists in their efforts to advance this fascinating area.

Thermal transport of carbon nanomaterials.

Abstract: The diversity of thermal transport properties in carbon nanomaterials enables them to be used in different thermal fields such as heat dissipation, thermal management, and thermoelectric conversion. In the past two decades, much effort has been devoted to study the thermal conductivities of different carbon nanomaterials. In this review, different theoretical methods and experimental techniques for investigating thermal transport in nanosystems are first summarized. Then, the thermal transport properties of various pure carbon nanomaterials including 1D carbon nanotubes, 2D graphene, 3D carbon foam, are reviewed in details and the associated underlying physical mechanisms are presented. Meanwhile, we discuss several important influences on the thermal conductivities of carbon nanomaterials, including size, structural defects, chemisorption and strain. Moreover, we introduce different nanostructuring pathways to manipulate the thermal conductivities of carbon-based nanocomposites and focus on the wave nature of phonons for controlling thermal transport. At last, we briefly review the potential applications of carbon nanomaterials in the fields of thermal devices and thermoelectric conversion.

Distinguishing between chemical bonding and physical binding using electron localization function (ELF)

Abstract: To distinguish between chemical bonding and physical binding is usually simple. They differ, in the normal case, in both interaction strength (binding energy) and interaction length (structure). However, chemical bonding can be weak (e.g. in some metallic bonding) and physical binding can be strong (e.g. due to permanent electrostatic moments, hydrogen binding, etc) making differentiation non-trivial. But since these are shared-electron or unshared-electron interactions, respectively, it is in principle possible to distinguish the type of interaction by analyzing the electron density around the interaction point(s)/interface. After all, the former should be a contact while the latter should be a tunneling barrier. Here, we investigate within the framework of density functional theory typical molecules and crystals to show the behaviour of the electron localization function (ELF) in different shared-electron interactions, such as chemical (covalent) and metallic bonding and compare to unshared-electron interactions typical for physical binding, such as ionic, hydrogen and Keesom, dispersion (van der Waals) binding and attempt to categorise them only by the ELF and the electron population in the interaction region. It is found that the ELF method is not only useful for the characterization of covalent bonds but a lot of information can be extracted also for weaker types of binding. Furthermore, the charge integration over the interaction region(s) and tracing the ELF profile can reveal the strength of the bonding/binding ranging from the triple bonds to weak dispersion.

Magnetization dynamics in artificial spin ice.

Abstract: In this topical review, we present key results of studies on magnetization dynamics in artificial spin ice (ASI), which are arrays of magnetically interacting nanostructures. Recent experimental and theoretical progress in this emerging area, which is at the boundary between research on frustrated magnetism and high-frequency studies of artificially created nanomagnets, is reviewed. The exploration of ASI structures has revealed fascinating discoveries in correlated spin systems. Artificially created spin ice lattices offer unique advantages as they allow for a control of the interactions between the elements by their geometric properties and arrangement. Magnonics, on the other hand, is a field that explores spin dynamics in the gigahertz frequency range in magnetic micro- and nanostructures. In this context, magnonic crystals are particularly important as they allow the modification of spin-wave properties and the observation of band gaps in the resonance spectra. Very recently, there has been considerable progress, experimentally and theoretically, in combining aspects of both fields-artificial spin ice and magnonics-enabling new functionalities in magnonic and spintronic applications using ASI, as well as providing a deeper understanding of geometrical frustration in the gigahertz range. Different approaches for the realization of ASI structures and their experimental characterization in the high-frequency range are described and the appropriate theoretical models and simulations are reviewed. Special attention is devoted to linking these findings to the quasi-static behavior of ASI and dynamic investigations in magnonics in an effort to bridge the gap between both areas further and to stimulate new research endeavors.

Materials design of Kitaev spin liquids beyond the Jackeli-Khaliullin mechanism.

Abstract: The Kitaev spin liquid provides a rare example of well-established quantum spin liquids in more than one dimension. It is obtained as the exact ground state of the Kitaev spin model with bond-dependent anisotropic interactions. The peculiar interactions can be yielded by the synergy of spin-orbit coupling and electron correlations for specific electron configuration and lattice geometry, which is known as the Jackeli-Khaliullin mechanism. Based on this mechanism, there has been a fierce race for the materialization of the Kitaev spin liquid over the last decade, but the candidates have been still limited mostly to 4d- and 5d-electron compounds including cations with the low-spin d 5 electron configuration, such as Ir4+ and Ru3+. Here we discuss recent efforts to extend the material perspective beyond the Jackeli-Khaliullin mechanism, by carefully reexamining the two requisites, formation of the j eff = 1/2 doublet and quantum interference between the exchange processes, for not only d- but also f-electron systems. We present three examples: the systems including Co2+ and Ni3+ with the high-spin d 7 electron configuration, Pr4+ with the f 1-electron configuration, and polar asymmetry in the lattice structure. In particular, the latter two are intriguing since they may realize the antiferromagnetic Kitaev interactions, in contrast to the ferromagnetic ones in the existing candidates. This partial overview would stimulate further material exploration of the Kitaev spin liquids and its topological properties due to fractional excitations.

Symmetry indicators of band topology.

Abstract: Topological materials are quantum materials with nontrivial ground-state entanglement that are irremovable so long as certain rules, like invariance under symmetries and the existence of an energy gap, are respected. They showcase unconventional properties like robust anomalous surface states and quantized physical responses. The intense research efforts in understanding topological materials result in a modernized perspective on the decades-old theory of symmetry representations in electronic band structures, and inspire the development of general theories that enable the efficient diagnosis of topological materials using only symmetry data. One example is the theory of symmetry indicators of band topology, which is the focus of this topical review. We will aim at providing a pedagogical introduction to the key concepts and constructions in the theory, alongside with a brief summary of the latest development.

Charge ordering in superconducting copper oxides

Abstract: Charge order has recently been identified as a leading competitor of high-temperature superconductivity in moderately doped cuprates. We provide a survey of universal and materials-specific aspects of this phenomenon, with emphasis on results obtained by scattering methods. In particular, we discuss the structure, periodicity, and stability range of the charge-ordered state, its response to various external perturbations, the influence of disorder, the coexistence and competition with superconductivity, as well as collective charge dynamics. In the context of this journal issue which honors Roger Cowley's legacy, we also discuss the connection of charge ordering with lattice vibrations and the central-peak phenomenon. We end the review with an outlook on research opportunities offered by new synthesis methods and experimental platforms, including cuprate thin films and superlattices.

Present and new frontiers in materials research by ambient pressure x-ray photoelectron spectroscopy.

Abstract: In this topical review we catagorise all ambient pressure x-ray photoelectron spectroscopy publications that have appeared between the 1970s and the end of 2018 according to their scientific field. We find that catalysis, surface science and materials science are predominant, while, for example, electrocatalysis and thin film growth are emerging. All catalysis publications that we could identify are cited, and selected case stories with increasing complexity in terms of surface structure or chemical reaction are discussed. For thin film growth we discuss recent examples from chemical vapour deposition and atomic layer deposition. Finally, we also discuss current frontiers of ambient pressure x-ray photoelectron spectroscopy research, indicating some directions of future development of the field.

Excellent thermoelectric performance induced by interface effect in MoS 2 /MoSe 2 van der Waals heterostructure

Abstract: Herein, thermoelectric properties of MoS2/MoSe2 lateral and van der Waals heterostructure are investigated by using density functional theory calculations and non-equilibrium Green's function method. Compared with pure MoS2, the thermoelectric performance of MoS2/MoSe2 lateral heterostructure is significantly improved due to the sharply decreased thermal conductance and slightly reduced power factor. Moreover, the thermoelectric performance can be further improved by constructing MoS2/MoSe2 van der Waals heterostructure. The room temperature ZT can reach 3.5, which is about 3 and 6 times greater than MoS2/MoSe2 lateral heterostructure and pure MoS2, respectively. This is because the strongly local electron and phonon states result in an ultralow thermal conductance in MoS2/MoSe2 van der Waals heterostructure. Furthermore, we also find that the thermoelectric performance of MoS2/MoSe2 van der Waals heterostructure is insensitive to contact areas due to the competing influence of PF and total thermal conductance. The current study presents an effective strategy to improve the thermoelectric performance of 2D heterostructures, which can be extended to a variety of materials for different applications.

The history of spin ice.

Abstract: This review is a study of how the idea of spin ice has evolved over the years, with a focus on the scientific questions that have come to define the subject Since our initial discovery of spin ice in 1997, there have been well over five thousand papers that discuss it, and in the face of such detail, it must be difficult for the curious observer to 'see the wood for the trees' To help in this task, we go in search of the biggest insight to have emerged from the study of spin ice On the way, we identify highlights and outstanding puzzles, and celebrate the inspirational role that Roger Cowley played in the early years

Strain and electric field tuning of semi-metallic character WCrCO2 MXenes with dual narrow band gap.

Abstract: Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices.

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications.

Abstract: This review focuses on recent developments in the field of nonadiabatic molecular dynamics (NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations for small molecular systems can be performed using high-level electronic structure (ES) calculations, methods accounting for the quantization of nuclear motion, and using fewer approximations in the dynamical methodology itself. Modeling condensed-matter systems imposes many limitations on various aspects of NA-MD computations, requiring approximations at various levels of theory-from the ES, to the ways in which the coupling of electrons and nuclei are accounted for. Nonetheless, the approximate treatment of NA-MD in condensed-phase materials has gained a spin lately in many applied studies. A number of advancements of the methodology and computational tools have been undertaken, including general-purpose methods, as well as those tailored to nanoscale and condensed matter systems. This review summarizes such methodological and software developments, puts them into the broader context of existing approaches, and highlights some of the challenges that remain to be solved.

Spin liquids in geometrically perfect triangular antiferromagnets.

Abstract: The cradle of quantum spin liquids, triangular antiferromagnets show strong proclivity to magnetic order and require deliberate tuning to stabilize a spin-liquid state. In this brief review, we juxtapose recent theoretical developments that trace the parameter regime of the spin-liquid phase, with experimental results for Co-based and Yb-based triangular antiferromagnets. Unconventional spin dynamics arising from both ordered and disordered ground states are discussed, and the notion of a geometrically perfect triangular system is scrutinized to demonstrate non-trivial imperfections that may assist magnetic frustration in stabilizing dynamic spin states with peculiar excitations.

Ultrafast dynamics of strongly correlated fermions-nonequilibrium Green functions and selfenergy approximations.

Abstract: This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). We discuss applications of NEGF simulations to describe the femtosecond dynamics of various finite fermionic systems following an excitation out of equilibrium. This includes the expansion dynamics of ultracold atoms in optical lattices following a confinement quench and the excitation of strongly correlated electrons in a solid by the impact of a charged particle. NEGF, presently, are the only ab initio quantum approach that is able to study the dynamics of correlations for long times in two and three dimensions. However, until recently, NEGF simulations have mostly been performed with rather simple selfenergy approximations such as the second-order Born approximation (SOA). While they correctly capture the qualitative trends of the relaxation towards equilibrium, the reliability and accuracy of these NEGF simulations has remained open, for a long time. Here we report on recent tests of NEGF simulations for finite lattice systems against exact-diagonalization and density-matrix-renormalization-group benchmark data. The results confirm the high accuracy and predictive capability of NEGF simulations-provided selfenergies are used that go beyond the SOA and adequately include strong correlation and dynamical-screening effects. With an extended arsenal of selfenergies that can be used effectively, the NEGF approach has the potential of becoming a powerful simulation tool with broad areas of new applications including strongly correlated solids and ultracold atoms. The present review aims at making such applications possible. To this end we present a selfcontained introduction to the theory of NEGF and give an overview on recent numerical applications to compute the ultrafast relaxation dynamics of correlated fermions. In the second part we give a detailed introduction to selfenergies beyond the SOA. Important examples are the third-order approximation, the [Formula: see text] approximation, the T-matrix approximation and the fluctuating-exchange approximation. We give a comprehensive summary of the explicit selfenergy expressions for a variety of systems of practical relevance, starting from the most general expressions (general basis) and the Feynman diagrams, and including also the important cases of diagonal basis sets, the Hubbard model and the differences occuring for bosons and fermions. With these details, and information on the computational effort and scaling with the basis size and propagation duration, readers will be able to choose the proper basis set and straightforwardly implement and apply advanced selfenergy approximations to a broad class of systems.

Theoretical prediction of intrinsic electron mobility of monolayer InSe: first-principles calculation.

Abstract: Recently, a novel two-dimensional (2D) semiconductor, InSe, has attracted great attention due to its potential applications in optoelectronic devices and field effect transistors. In this study, phonon-limited mobility is investigated by the first-principles calculation. At 300 K, the intrinsic electron mobilities calculated from the electron-phonon coupling (EPC) matrix element are as high as [Formula: see text] (zigzag direction) and [Formula: see text] [Formula: see text] (Armchair direction), respectively. The deformation potential theory (DPT) based on longitudinal acoustic and optical phonon scattering is also employed to investigate electron mobility. The mobility from optical phonon scattering is much higher than that from longitudinal acoustic phonon scattering. If the polarization characteristics of InSe are not considered, the electron mobility calculated from EPC matrix element is closed to that from the longitudinal acoustic phonon DPT. In this study, we have also investigated the effect of polarization properties in 2D InSe on electron mobility. At 300 K, the electron mobility for including Frohlich interaction is reduced to [Formula: see text] and [Formula: see text] [Formula: see text]. Therefore, the electron mobility for InSe is controlled by the scattering from polar phonons. The mobility can be increased to [Formula: see text] and [Formula: see text] [Formula: see text] under 4% biaxial strain. This result is compared with the experiment, and some disagreements are explained.

Predictive local field theory for interacting active Brownian spheres in two spatial dimensions.

Abstract: We present a predictive local field theory for the nonequilibrium dynamics of interacting active Brownian particles with a spherical shape in two spatial dimensions. The theory is derived by a rigorous coarse-graining starting from the Langevin equations that describe the trajectories of the individual particles. For high accuracy and generality of the theory, it includes configurational order parameters and derivatives up to infinite order. In addition, we discuss possible approximations of the theory and present reduced models that are easier to apply. We show that our theory contains popular models such as Active Model B+ as special cases and that it provides explicit expressions for the coefficients occurring in these and other, often phenomenological, models. As a further outcome, the theory yields an analytical expression for the density-dependent mean swimming speed of the particles. To demonstrate an application of the new theory, we analyze a simple reduced model of the lowest nontrivial order in derivatives, which is able to predict the onset of motility-induced phase separation of the particles. By a linear stability analysis, an analytical expression for the spinodal corresponding to motility-induced phase separation is obtained. This expression is evaluated for the case of particles interacting repulsively by a Weeks-Chandler-Andersen potential. The analytical predictions for the spinodal associated with these particles are found to be in very good agreement with the results of Brownian dynamics simulations that are based on the same Langevin equations as our theory. Furthermore, the critical point predicted by our analytical results agrees excellently with recent computational results from the literature.

Tuning dimensionality in van-der-Waals antiferromagnetic Mott insulators TMPS3

Abstract: We present an overview of our recent work in tuning and controlling the structural, magnetic and electronic dimensionality of 2D van-der-Waals antiferromagnetic compounds (Transition-Metal)PS3. Low-dimensional magnetic systems such as these provide rich opportunities for studying new physics and the evolution of established behaviours with changing dimensionality. These materials can be exfoliated to monolayer thickness and easily stacked and combined into functional heterostructures. Alternatively, the application of hydrostatic pressure can be used to controllably close the van-der-Waals interplanar gap and tune the crystal structure and electron exchange paths towards a 3D nature. We collect and discuss trends and contrasts in our data from electrical transport, Raman scattering and synchrotron x-ray measurements, as well as insight from theoretical calculations and other results from the literature. We discuss structural transitions with pressure common to all materials measured, and link these to Mott insulator-transitions in these compounds at high pressures. Key new results include magnetotransport and resistivity data in the high-pressure metallic states, which show potentially interesting qualities for a new direction of future work focussed on low temperature transport and quantum critical physics.

Data-driven discovery of 3D and 2D thermoelectric materials.

Abstract: In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT) calculations and then train machine-learning models on the thermoelectric data Out of 36 000 three-dimensional and 900 two-dimensional materials currently in the publicly available JARVIS-DFT database, we identify 2932 3D and 148 2D promising thermoelectric materials using a multi-steps screening procedure, where specific thresholds are chosen for key quantities like bandgaps, Seebeck coefficients and power factors We compute the Seebeck coefficients for all the materials currently in the database and validate our calculations by comparing our results, for a subset of materials, to experimental and existing computational datasets We also investigate the effect of chemical, structural, crystallographic and dimensionality trends on thermoelectric performance We predict several classes of efficient 3D and 2D materials such as Ba(MgX)2 (X = P, As, Bi), X2YZ6 (X = K, Rb, Y=Pd, Pt, Z = Cl, Br), K2PtX2 (X = S, Se), NbCu3X4 (X = S, Se, Te), Sr2XYO6 (X = Ta, Zn, Y=Ga, Mo), TaCu3X4 (X = S, Se, Te), and XYN (X = Ti, Zr, Y=Cl, Br) Finally, as high-throughput DFT is computationally expensive, we train machine learning models using gradient boosting decision trees and classical force-field inspired descriptors for n-and p-type Seebeck coefficients and power factors, to quickly pre-screen materials for guiding the next set of DFT calculations The dataset and tools are made publicly available at the websites: https://wwwctcmsnistgov/~knc6/JVASPhtml, https://wwwctcmsnistgov/jarvisml/and https://jarvisnistgov/

Helical nanobots as mechanical probes of intra- and extracellular environments

Abstract: A rheological probe that can measure mechanical properties of biological milieu at well-defined locations with high spatial resolution, on a time scale faster than most biological processes, can further improve our understanding of how living systems operate and behave. Here, we demonstrate nanorobots actively driven in realistic ex vivo biological systems for fast mechanical measurements with high spatial accuracy. In the various demonstrations of magnetic nanobots as mechanical probes, we report the first direct observation of the internalization of probes by a living cell, the accurate measurement of the 'fluid phase' cytoplasmic viscosity of ~200 cP for a HeLa cell, demonstration of intracellular measurements in cells derived from human patients; all of which establish the strength of this novel technique for measurements in both intra- and extracellular environments.

Magnetic anisotropy and Curie temperature of two-dimensional VI3 monolayer.

Abstract: Recently, it was reported that the VI3 had a Mott insulator nature and also displayed the structural and magnetic phase transition at low temperature. Here, we explored the magnetic properties of the two-dimensional (2D) monolayer structure using the density functional theory. We found that the 2D VI3 had an enhanced lattice constant compared with that in the bulk structure. Besides, the 2D monolayer had an indirect band gap of 0.98 eV, and this band gap was increased (decreased) with tensile (compressive) strain up to ±3%. The monolayer structure had a ferromagnetic ground state and this nature was preserved under both tensile and compressive strains. We obtained that the monolayer structure had a perpendicular magnetic anisotropy energy of 0.29 meV/cell. The perpendicular magnetic anisotropy still remained even after applying the tensile and compressive strains although the magnitude of magnetic anisotropy was slightly changed. Using the Metropolis Monte Carlo simulations, we found that the monolayer had a Curie temperature of 46 K. This Curie temperature was increased to 57 K with 3% tensile strain whereas it was decreased to 35 K with 3% compressive strain. Overall, we found that the magnetic property of 2D VI3 monolayer was robust under the strain.

Magnonic crystals: towards terahertz frequencies

Abstract: This topical review presents an overview of the recent experimental and theoretical attempts on designing magnonic crystals for operation at different frequencies. The focus is put on the microscopic physical mechanisms involved in the formation of the magnonic band structure, allowed as well as forbidden magnon states in various systems, including ultrathin films, multilayers and artificial magnetic structures. The essential criteria for the formation of magnonic bandgaps in different frequency regimes are explained in connection with the magnon dynamics in such structures. The possibility of designing small-size magnonic crystals for operation at ultrahigh frequencies (terahertz and sub-terahertz regime) is discussed. Recently discovered magnonic crystals based on topological defects and using periodic Dzyaloshinskii-Moriya interaction, are outlined. Different types of magnonic crystals, capable of operation at different frequency regimes, are put within a rather unified picture.

f90wrap : an automated tool for constructing deep Python interfaces to modern Fortran codes

Abstract: f90wrap is a tool to automatically generate Python extension modules which interface to Fortran libraries that makes use of derived types. It builds on the capabilities of the popular f2py utility by generating a simpler Fortran 90 interface to the original Fortran code which is then suitable for wrapping with f2py, together with a higher-level Pythonic wrapper that makes the existance of an additional layer transparent to the final user. f90wrap has been used to wrap a number of large software packages of relevance to the condensed matter physics community, including the QUIP molecular dynamics code and the CASTEP density functional theory code.

Deterministically fabricated solid-state quantum-light sources.

Abstract: The controlled generation of non-classical states of light is a challenging task at the heart of quantum optics. Aside from the mere spirit of science, the related research is strongly driven by applications in photonic quantum technologies, including the fields of quantum communication, quantum computation, and quantum metrology. In this context, the realization of integrated solid-state-based quantum-light sources is of particular interest, due to the prospects for scalability and device integration. This topical review focuses on solid-state quantum-light sources which are fabricated in a deterministic fashion. In this framework we cover quantum emitters represented by semiconductor quantum dots, colour centres in diamond, and defect-/strain-centres in two-dimensional materials. First, we introduce the topic of quantum-light sources and non-classical light generation for applications in photonic quantum technologies, motivating the need for the development of scalable device technologies to push the field towards real-world applications. In the second part, we summarize material systems hosting quantum emitters in the solid-state. The third part reviews deterministic fabrication techniques and comparatively discusses their advantages and disadvantages. The techniques are classified in bottom-up approaches, exploiting the site-controlled positioning of the quantum emitters themselves, and top-down approaches, allowing for the precise alignment of photonic microstructures to pre-selected quantum emitters. Special emphasis is put on the progress achieved in the development of in situ techniques, which significantly pushed the performance of quantum-light sources towards applications. Additionally, we discuss hybrid approaches, exploiting pick-and-place techniques or wafer-bonding. The fourth part presents state-of-the-art quantum-dot quantum-light sources based on the fabrication techniques presented in the previous sections, which feature engineered functionality and enhanced photon collection efficiency. The article closes by highlighting recent applications of deterministic solid-state-based quantum-light sources in the fields of quantum communication, quantum computing, and quantum metrology, and by discussing future perspectives in the field of solid-state quantum-light sources.

Hidden order and beyond: an experimental-theoretical overview of the multifaceted behavior of URu2Si2.

Abstract: This topical review describes the multitude of unconventional behaviors in the hidden order, heavy fermion, antiferromagnetic and superconducting phases of the intermetallic compound URu2Si2 when tuned with pressure, magnetic field, and substitutions for all three elements. Such 'perturbations' result in a variety of new phases beyond the mysterious hidden order that are only now being slowly understood through a series of state-of-the-science experimentation, along with an array of novel theoretical approaches. Despite all these efforts spanning more than 30 years, hidden order (HO) remains puzzling and non-clarified, and the search continues in 2019 into a fourth decade for its final resolution. Here we attempt to update the present situation of URu2Si2 importing the latest experimental results and theoretical proposals. First, let us consider the pristine compound as a function of temperature and report the recent measurements and models relating to its heavy Fermi liquid crossover, its HO and superconductivity (SC). Recent experiments and theories are surmized that address four-fold symmetry breaking (or nematicity), Isingness and unconventional excitation modes. Second, we review the pressure dependence of URu2Si2 and its transformation to antiferromagnetic long-range order. Next we confront the dramatic high magnetic-field phases requiring fields above 40 T. And finally, we attempt to answer how does random substitutions of other 5f elements for U, and 3d, 4d, and 5d elements for Ru, and even P for Si affect and transform the HO. Commensurately, recent theoretical models are summarized and then related to the intriguing experimental behavior.

Basis-independent spectral methods for non-linear optical response in arbitrary tight-binding models.

Abstract: In this paper, we developed a basis-independent perturbative method for calculating the non-linear optical response of arbitrary non-interacting tight-binding models. Our method is based on the non-equilibrium Keldysh formalism and allows an efficient numerical implementation within the framework of the Kernel Polynomial Method for systems which are not required to be translation-invariant. Some proof-of-concept results of the second-order optical conductivity are presented for the special case of hexagonal Boron-Nitride with vacancies and an on-site Anderson disordered potential.

Theoretical study on the effect of the optical properties and electronic structure for the Bi-doped CsPbBr 3

Abstract: Metal doping, including Bi, Yb, Eu, Sb and so on, are important means to improve the photoelectric properties and stability of metal halide perovskite materials. Among these works, Bi-doped CsPbBr3 especially has attracted much attention for both experimental and theoretical investigation. But there are still some arguments to be solved. One view thinks that Bi doping in CsPbBr3 not only influences the band structure, but also improves the charge transfer (Raihana et al 2017 J. Am. Chem. Soc. 139 731-7). The other supported the points that there are no changes in the valence band structure of Bi-doped CsPbBr3 and the concept of the band-gap engineering in Bi-doped CsPbBr3 halide perovskite is not valid (Olga et al 2018 J. Phys. Chem. Lett. 9 5408-11). They also have different opinions for the reason of the red-shift phenomenon caused by Bi-doped CsPbBr3. In this work, the density functional theory (DFT) based first-principles methods is adopted to investigate the effect of the optical properties and electronic structure for Bi doping CsPbBr3. The calculated results clarify that the red-shift phenomenon is caused by the slight reduction of band gap and the transition levels of Bii and BiPb defects. The values of red-shift also were estimated about 150 meV for Bii defects, which is close the experimental value of about 140 meV. Moreover, our studies also show that the Bi doping does not affect the valence bands, but Bii defects change the electron distribution of the conduction band. Our work and experimental results support and confirm each other, which provides a useful reference for the study of Sb-doped CsPbBr3, Eu-doped CsPbBr3 and so on.

Relaxation and vibrational properties in metal alloys and other disordered systems

Abstract: The relaxation dynamics and the vibrational spectra of amorphous solids, such as metal alloys, have been intensely investigated as well separated topics in the past. The aim of this review is to summarize recent results in both these areas in an attempt to establish, or unveil, deeper connections between the two phenomena of relaxation and vibration. Theoretical progress in the area of slow relaxation dynamics of liquid and glassy systems and in the area of vibrational spectra of glasses and liquids is reviewed. After laying down a generic modelling framework to connect vibration and relaxation, the physics of metal alloys is considered where the emergence of power-law exponents has been identified both in the vibrational density of states (VDOS) as well as in density correlations. Also, theoretical frameworks which connect the VDOS to the relaxation behaviour and mechanical viscoelastic response in metallic glasses are reviewed. The same generic interpretative framework is then applied to the case of molecular glass formers where the emergence of stretched-exponential relaxation in dielectric relaxation can be put in quantitative relation with the VDOS by means of memory-function approaches. Further connections between relaxation and vibration are provided by the study of phonon linewidths in liquids and glasses, where a natural starting point is given by hydrodynamic theories. Finally, an agenda of outstanding issues including the appearance of compressed exponential relaxation in the intermediate scattering function of experimental and simulated systems (metal alloys, colloidal gels, jammed packings) is presented in light of available (or yet to be developed) mathematical models, and compared to non-exponential behaviour measured with macroscopic means such as mechanical spectroscopy/rheology.