Is this you? As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.
Claim your profile
Articles by Materials Theory
Microporous Architecture of Boron Carbon Nitride with Anomalous Performance for Supercapacitor and Oxygen Reduction Reaction
Conflict of Interest The authors declare no conflict of interest. Data Availability Statement The data that support the findings of this study are available from the corresponding author upon reasonable request. Supporting Information Filename Description smll71513-sup-0001-SuppMat.docx13.7 MB Supporting Information References 1, , , , , , , , , , , , Nat. Mater. 2010, 9, 430. 2, , , , , , , , , , , , Adv. Sci. 2022, 9, 2105603. 3, , , , , , , ACS Appl. Mater. Interfaces 2015, 7, 14211. 4, , , , , , J.
Local Magnetoelectric Effects as Predictors of Surface Magnetic Order
It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties.
Dynamic Strain‐Engineered Au-Ag Alloy Nano‐Seed Network for Enhanced Electrochemical Oxygen Reduction and High‐Performance Alkaline Membrane H2 Air Fuel Cells - Mondal - Small - Wiley Online Library
Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description smll202500555-sup-0001-SuppMat.docx11.7 MB Supporting Information smll202500555-sup-0002-Movies.zip47 MB Supporting Information References 1, , Int. J. Energy Res. 2024, https://doi.org/10.1155/2024/7271748. 2, , , , , , Angew. Chem. 2019, 131, 1058. 3, , Prog. Energy Combust. Sci. 2018, 64, 29. 4, , , , , , , , , Nat. Energy 2021, 6, 462. 5, , , , , Nat. Nanotechnol. 2021, 16, 140.
Crossover of Frenkel and Wannier-Mott Excitons Through Halide Composition Tuning in Mixed Halide Perovskites
Data Availability Statement The data that support the findings of this study are available from the corresponding author upon reasonable request.
Incorporating static intersite correlation effects in vanadium dioxide through $\text{DFT}+V$
We analyze the effects on the structural and electronic properties of vanadium dioxide () due to adding an empirical interatomic potential within the density-functional () framework. We use the machinery founded on the extended Hubbard model to apply an empirical self-energy correction between nearest-neighbor vanadium atoms in both rutile and monoclinic phases, and for a set of structures interpolating between these two cases.
Electric toroidal dipole order and hidden spin polarization in ferroaxial materials
We investigate the role of electric toroidal dipoles in the prototypical ferroaxial materials and , which undergo ferroaxial structural phase transitions of order-disorder and displacive type, respectively. Using first-principles electronic structure theory, we compute the evolution across the ferroaxial transitions of the local electric toroidal dipole moments, defined in terms of both the vortices formed by local dipoles as well as the cross product of orbital and spin angular momenta.
Nonrelativistic ferromagnetotriakontadipolar order and spin splitting in hematite
We show that hematite, , below its Morin transition, has a ferroic ordering of rank-5 magnetic triakontadipoles on the Fe ions. In the absence of spin-orbit coupling, these are the lowest-order ferroically aligned magnetic multipoles, and they give rise to the -wave nonrelativistic spin splitting in hematite.
Origin of correlated diffuse scattering in the hexagonal manganites
We use a combination of first-principles density-functional calculations and spin-dynamics simulations to explain the unusual diffuse inelastic neutron scattering in the hexagonal multiferroic yttrium manganite, . Using symmetry considerations, we construct a model spin Hamiltonian with parameters derived from our density-functional calculations and show that it captures the measured behavior.
First-principles study of structural, electronic, and magnetic properties at the $(0001)\phantom{\rule{0.16em}{0ex}}{\mathrm{Cr}}_{2}{\mathrm{O}}_{3}\ensuremath{-}(111)\mathrm{Pt}$ interface
We perform first-principles density functional calculations to elucidate structural, electronic, and magnetic properties at the interface of (0001)Cr2O3−(111)Pt bilayers. This investigation is motivated by the fact that, despite the promise of Cr2O3−Pt heterostructures in a variety of antiferromagnetic spintronic applications, many key structural, electronic, and magnetic properties at the Cr2O3−Pt interface are poorly understood.
Single-site $\mathrm{DFT}+\mathrm{DMFT}$ for vanadium dioxide using bond-centered orbitals
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO2) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO2 is a prototypical material undergoing a metal-insulator transition (MIT), hosting both intriguing physical phenomena and the potential for industrial applications.
Emergence of a potential charge-disproportionated insulating state in ${\mathrm{SrCrO}}_{3}$
We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase in , whereby the Cr cations disproportionate according to and arrange in ordered planes perpendicular to the cubic [111] direction.
Probing the Mott insulating behavior of ${\mathrm{Ba}}_{2}{\mathrm{MgReO}}_{6}$ with $\mathrm{DFT}+\mathrm{DMFT}$
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the double perovskite . Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we establish the Mott insulating character of in both its cubic and tetragonal paramagnetic phases. Despite substantial spin-orbit coupling, its impact on the formation of the insulating state is minimal, consistent with theoretical expectations for systems.
Surface Magnetization in Antiferromagnets: Classification, Example Materials, and Relation to Magnetoelectric Responses
Viewpoint Classifying the Surface Magnetization of Antiferromagnets Published 28 May 2024 Group theory and first-principles calculations combine to predict which antiferromagnets have potentially useful net surface magnetization. See more in Physics Click to Expand Popular Summary Bulk antiferromagnets are magnetic materials for which the magnetic dipoles, analogous to tiny bar magnets, align oppositely on adjacent atoms, such that they cancel each other out.
Universal responses in nonmagnetic polar metals
We demonstrate that two phenomena, the kinetic magnetoelectric effect and the nonlinear Hall effect, are universal to polar metals as a consequence of their coexisting and contraindicated polarization and metallicity.
Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator ${\mathrm{CaFeO}}_{3}$
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO3 using the constrained random-phase approximation (cRPA). While in many correlated materials the formation of a Mott-insulating state is driven by a large local Coulomb repulsion, represented by the Hubbard U, several cases have been identified more recently in which U is strongly screened and instead the Hund's interaction J dominates the physics.
Ferroically Ordered Magnetic Octupoles in $d$-Wave Altermagnets
Popular Summary Unlike ferromagnets with their parallel, or ferroic, ordering of magnetic dipoles, the conventional description of antiferromagnets, in which the magnetic dipoles have antiparallel order, lacks the mathematical convenience of a ferroic order parameter.
Zero‐Dimensional Tin Halide Perovskite with Long Charge Carrier Lifetime and Anisotropic Photoconductivity for Selective Deep‐UV Photodetection
Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description adfm202304899-sup-0001-SuppMat.pdf760.6 KB Supporting Information References 1, , , , , , , , , , , , Adv. Mater. 2021, 33, 2005000. 2, , , , , , , , , , , Nano Lett. 2015, 15, 6514. 3, , , Adv. Mater. 2021, 33, 2102300. 4, , , , , , , , , , , , , , , , Adv. Mater. 2022, 34, 2107111. 5, , Nat. Commun. 2019, 10, 965. 6, , , , , , , , , , , ACS Mater. Lett. 2021, 3, 1025. 7, , , , , , , Adv. Mater.
Zero‐Dimensional Tin Halide Perovskite with Long Charge Carrier Lifetime and Anisotropic Photoconductivity for Selective Deep‐UV Photodetection
Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description adfm202304899-sup-0001-SuppMat.pdf760.6 KB Supporting Information References 1, , , , , , , , , , , , Adv. Mater. 2021, 33, 2005000. 2, , , , , , , , , , , Nano Lett. 2015, 15, 6514. 3, , , Adv. Mater. 2021, 33, 2102300. 4, , , , , , , , , , , , , , , , Adv. Mater. 2022, 34, 2107111. 5, , Nat. Commun. 2019, 10, 965. 6, , , , , , , , , , , ACS Mater. Lett. 2021, 3, 1025. 7, , , , , , , Adv. Mater.
Exploring energy landscapes of charge multipoles using constrained density functional theory
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method allows selective control of specific multipoles, facilitating a quantitative exploration of the energetic landscape outside of local minima. Thus, it enables a clear distinction between electronically and structurally driven instabilities.
A Universal Strategy of Perovskite Ink ‐ Substrate Interaction to Overcome the Poor Wettability of a Self‐Assembled Monolayer for Reproducible Perovskite Solar Cells
1 Introduction The interaction between the perovskite ink and the underlying charge transport layer (CTL) coated substrate strongly determines 1) the uniformity and crystallization of lead halide perovskite thin-films, 2) their charge transport properties,[1-5] 3) radiative and non-radiative recombination processes,[3, 6, 7] 4) reproducibility in the device performance over a large area and 5) the stability.[8-10] The solvents that are used for perovskite ink processing, such as N-N′-dimethyl...
Neutron scattering from local magnetoelectric multipoles: A combined theoretical, computational, and experimental perspective
We address magnetic neutron scattering in the presence of local noncentrosymmetric asymmetries of the magnetization density. Such inversion-symmetry breaking, combined with the absence of time-reversal symmetry, can be described in terms of magnetoelectric multipoles which form the second term after the magnetic dipole in the multipole expansion of the magnetization density.
Accelerated search for new ferroelectric materials
Abstract We report the development of a combined machine learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds using only elemental composition as input.
Characterizing and Overcoming Surface Paramagnetism in Magnetoelectric Antiferromagnets
Abstract We use a combination of density functional theory and Monte Carlo methods to calculate the surface magnetization in magnetoelectric Cr2O3 at finite temperatures. Such antiferromagnets, lacking both inversion and time-reversal symmetries, are required by symmetry to possess an uncompensated magnetization density on particular surface terminations.
Charge multipole correlations and order in ${\mathrm{Cs}}_{2}\mathrm{Ta}{\mathrm{Cl}}_{6}$
Abstract We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5d1 transition-metal double perovskite Cs2TaCl6 using a combination of computational and experimental techniques. Our heat capacity measurements of single-crystalline Cs2TaCl6 reveal a clear anomaly at the transition temperature, TQ, which was not previously observed in polycrystalline samples.
Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases
Abstract We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behavior in germanium (Ge)-doped vanadium dioxide (VO2). Our motivation is to explain the reported increase of the metal-insulator transition temperature under Ge doping and to understand how much of the fundamental physics and chemistry behind it can be captured at the conventional DFT level.
Training biases in machine learning for the analytic continuation of quantum many-body Green's functions
Abstract We address the problem of analytic continuation of imaginary-frequency Green's functions, which is crucial in many-body physics, using machine learning based on a multilevel residual neural network. We specifically address potential biases that can be introduced due to the use of artificially created spectral functions that are employed to train the neural network.
Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites
Abstract We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state and the detailed atomic structure in the hexagonal rare-earth manganites. We find that the magnetic ordering is sensitive to a breathing mode distortion of the Mn and O ions in the ab plane, which is described by the K1 mode of the high-symmetry structure.
Effect of chemical disorder on the magnetic anisotropy in $L{1}_{0}$ FeNi from first-principles calculations
Abstract We use first-principles calculations to investigate how deviations from perfect chemical order affect the magnetocrystalline anisotropy energy (MAE) in L10 FeNi. We first analyze the local chemical environment of the Fe atoms in various partially ordered configurations, using the orbital magnetic moment anisotropy (OMA) as proxy for a local contribution to the MAE.
Ferroelectric, quantum paraelectric, or paraelectric? Calculating the evolution from ${\mathrm{BaTiO}}_{3}$ to ${\mathrm{SrTiO}}_{3}$ to ${\mathrm{KTaO}}_{3}$ using a single-particle quantum mechanical description of the ions
Abstract We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem with quantum mechanical treatment of the ions through solution of the single-particle Schrödinger equation with the DFT-calculated potential.
Magnetoelectric Classification of Skyrmions
Abstract We develop a general theory to classify magnetic skyrmions and related spin textures in terms of their magnetoelectric multipoles. Since magnetic skyrmions are now established in insulating materials, where the magnetoelectric multipoles govern the linear magnetoelectric response, our classification provides a recipe for manipulating the magnetic properties of skyrmions using applied electric fields.
Untangling the structural, magnetic dipole, and charge multipolar orders in ${\mathrm{Ba}}_{2}{\mathrm{MgReO}}_{6}$
Abstract We present a density functional theory study of the low-temperature structural, magnetic, and proposed charge-quadrupolar ordering in the double perovskite, Ba2MgReO6. Ba2MgReO6 is a spin-orbit-driven Mott insulator with a symmetry-lowering structural phase transition at 33 K and a canted antiferromagnetic ordering of 5d1 Re magnetic moments at 18 K.
Interplay between ferroelectricity and metallicity in BaTiO3
This article is Open Access Please wait while we load your content... Something went wrong. Try again?
Making EuO multiferroic by epitaxial strain engineering - Communications Materials
Abstract Multiferroics are materials exhibiting the coexistence of ferroelectricity and ideally ferromagnetism. Unfortunately, most known magnetoelectric multiferroics combine ferroelectricity with antiferromagnetism or with weak ferromagnetism. Here, following previous theoretical predictions, we provide clear experimental indications that ferroelectricity can be induced by epitaxial tensile strain in the ferromagnetic simple binary oxide EuO.
Manifestation of structural Higgs and Goldstone modes in the hexagonal manganites
Abstract Structural phase transitions described by Mexican hat potentials should in principle exhibit aspects of Higgs and Goldstone physics. Here, we investigate the relationship between the phonons that soften at such structural phase transitions and the Higgs- and Goldstone-boson analogs associated with the crystallographic Mexican hat potential.
Transient three-dimensional structural dynamics in $1T\ensuremath{-}\mathrm{TaS}{\mathrm{e}}_{2}$
Abstract We report on thermal and optically driven transitions between the commensurate (C) and incommensurate (IC) charge-density wave (CDW) phases of 1T−TaSe2. Optical excitation results in suppression of the C-CDW on a subpicosecond timescale. The optically driven C to IC transition involves a short-lived (∼1 ps) unreconstructed phase. Nucleation of an IC phase stacking order is observed already at ∼4 ps following photoexcitation.
Advances in magnetoelectric multiferroics
Abstract The manipulation of magnetic properties by an electric field in magnetoelectric multiferroic materials has driven significant research activity, with the goal of realizing their transformative technological potential. Here, we review progress in the fundamental understanding and design of new multiferroic materials, advances in characterization and modelling tools to describe them, and the exploration of devices and applications.
Magnetoelectric multipoles in metals
1. IntroductionThe interaction energy, Hint of a magnetization density, μ(r) with a magnetic field H(r) is given in general by the integral of their vector product over all space, 1.1The response of many magnetic materials, however, is well described by the approximate interaction 1.2where 1.3is the magnetization and H(0) is a uniform magnetic field.
Sounding out optical phonons
Technologies based on microelectronic integrated circuits are driven by electronic devices in which the electron quasiparticles in solid-state components are manipulated to process, transfer, and store information. Much of the world's energy supply is consumed by these processes, with a considerable amount ending up as heat, generated through interactions between the electrons and the lattice of ions in the solid.
Multiferroics: from the cosmically large to the subatomically small - Nature Reviews Materials
Nature Reviews Materials volume 2, Article number: 17017 (2017) Cite this article 1401 Accesses 14 Citations 12 Altmetric Metrics details Subjects A small but hardy core of researchers is using multiferroic materials to address fundamental questions on the nature of the universe, testing concepts in cosmology and high-energy physics.
Quasistatic magnetoelectric multipoles as order parameter for pseudogap phase in cuprate superconductors
Abstract We introduce a mechanism in which coupling between fluctuating spin magnetic dipole moments and polar optical phonons leads to a nonzero ferroic ordering of quasistatic magnetoelectric multipoles. Using first-principles calculations within the LSDA+U method of density functional theory, we calculate the magnitude of the effect for the prototypical cuprate superconductor HgBa2CuO4.
Show More
loading
Actions
Is this you?
As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.Get in touch with Materials
Contact Materials, search articles and posts on X, monitor coverage, and track replies from one place.
Learn more about Muck Rack