arXiv subjects

Junfeng Qiao

Publications and source records attributed to Junfeng Qiao.

At least 19 recordsLinked to original sources

arXiv2026

Ultrafast magnetization induced by linearly polarized pulses is widespread in nonmagnetic semiconductors

Ultrafast optical on-off switching of magnetic order promises near-petahertz information processing. Recently, it has been proposed that non-magnetic semiconductors with narrow band edges or strong exchange interactions could display ultrafast magnetization when photoexcited with linearly polarized femtoseconds pulses, but the experimental detection of this effect remains a challenge, mostly for the lack of suitable candidate compounds. Here, we present a high-throughput first-principles screening of the MC3D database of experimentally known inorganic crystals, identifying nearly 440 non-magnetic semiconductors that develop spin polarization under photoexcitation with linearly polarized pulses via a light-induced exchange-driven instability. We determine how the crystal field environment and band-edge orbital character govern the magnitude and the type of magnetic order of the photoinduced state and we unveil systematic chemical and periodic trends that provide intuitive guidance for materials selection. Our results argue that on-off switching of magnetization with linearly polarized femtosecond pulses is a widespread occurrence in non-magnetic semiconductors, opening novel avenues for experimental verification and application.

cond-mat.mtrl-sci↗

arXiv2025

First-principles screening of materials with extreme effective masses

The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors. Here, we perform a high-throughput computational screening of approximately 20,000 experimentally known three-dimensional stoichiometric inorganics obtained from the Materials Cloud 3D structure database. By combining density-functional theory calculations and maximally localized Wannier functions, we are able to compute the full conductivity effective mass tensor for electrons and holes from the Boltzmann transport equation in the constant relaxation-time approximation. This approach captures the effects of band non-parabolicity, anisotropy, and valley multiplicity that would be neglected by standard parabolic fittings. The screening identifies a curated set of candidates exhibiting extreme electronic properties, from ultra-low to ultra-large effective masses, these latter associated with flat-band physics. We validate the workflow by recovering established high-mobility semiconductors and highlight promising novel candidates. Furthermore, we classify materials by their mass anisotropy and discuss the physical limits of defining a conductivity effective mass in narrow-gap regimes at room temperature. Importantly, the resulting dataset provides a systematic roadmap to search for high-performance materials in novel chemical spaces.

cond-mat.mtrl-sci↗

arXiv2025

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing setup, and output analysis. To overcome these barriers, we introduce the Quantum ESPRESSO app, an intuitive, web-based platform built on AiiDAlab that integrates user-friendly graphical interfaces with automated DFT workflows. The app employs a modular Input-Process-Output model and a plugin-based architecture, providing predefined computational protocols, automated error handling, and interactive results visualization. We demonstrate the app's capabilities through plugins for electronic band structures, projected density of states, phonon, infrared/Raman, X-ray and muon spectroscopies, Hubbard parameters (DFT+$U$+$V$), Wannier functions, and post-processing tools. By extending the FAIR principles to simulations, workflows, and analyses, the app enhances the accessibility and reproducibility of advanced DFT calculations and provides a general template to interface with other first-principles calculation codes.

cond-mat.mtrl-sci↗

arXiv2025

Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature (T$_c$) for 4533 non-magnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest T$_c$, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality dataset for the most promising 250 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 140 of these, we also provide anisotropic Migdal-Eliashberg superconducting gaps and critical temperatures. The approach is remarkably successful in finding known superconductors, and we find 24 unknown ones with a predicted anisotropic T$_{\rm c}$ above 10~K. Among them, we identify a possible double gap superconductor (p-doped BaB$_2$), a non-magnetic half-Heusler ZrRuSb, and the perovskite TaRu$_3$C, all exhibiting significant T$_{\rm c}$. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.

cond-mat.supr-con↗

arXiv2025

Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement

Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier functions (PDWFs) have recently emerged as a reliable and efficient approach for automatically constructing MLWFs that span both occupied and lowest unoccupied bands. Here, we extend the applicability of PDWFs to magnetic systems and/or those including spin-orbit coupling, and implement such extensions in automated workflows. Furthermore, we enhance the robustness and reliability of constructing PDWFs by defining an extended protocol that automatically expands the projectors manifold, when required, by introducing additional appropriate hydrogenic atomic orbitals. We benchmark our extended protocol on a set of 200 chemically diverse materials, as well as on the 40 systems with the largest band distance obtained with the standard PDWF approach, showing that on our test set the present approach delivers a 100% success rate in obtaining accurate Wannier-function interpolations, i.e., an average band distance below 15 meV between the DFT and Wannier-interpolated bands, up to 2 eV above the Fermi level.

cond-mat.mtrl-sci↗

arXiv2024

The Wannier Function Software Ecosystem for Materials Simulations

Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished. This environment includes codes to obtain Wannier functions and interfaces with first-principles simulation software, as well as an increasing number of related post-processing packages. Wannier functions can be obtained for isolated or extended systems (both crystalline and disordered), and can be used to understand chemical bonding, to characterize electric polarization, magnetization, and topology, or as an optimal basis set, providing very accurate interpolations in reciprocal space or large-scale Hamiltonians in real space. In this review, we summarize the current landscape of techniques, materials properties and simulation codes based on Wannier functions that have been made accessible to the research community, and that are now well integrated into what we term a \emph{Wannier function software ecosystem}. First, we introduce the theory and practicalities of Wannier functions, starting from their broad domains of applicability to advanced minimization methods using alternative approaches beyond maximal localization. Then we define the concept of a Wannier ecosystem and its interactions and interoperability with many quantum simulations engines and post-processing packages. We focus on some of the key properties and capabilities that are empowered by such ecosystem\textemdash from band interpolations and large-scale simulations to electronic transport, Berryology, topology, electron-phonon couplings, dynamical mean-field theory, embedding, and Koopmans functionals\textemdash concluding with the current status of interoperability and automation. [...]

cond-mat.mtrl-sci↗

arXiv2023

Projectability disentanglement for accurate and automated electronic-structure Hamiltonians

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can construct MLWFs that describe isolated band manifolds, e.g. for the valence bands of insulators, or entangled band manifolds, e.g. in metals or describing both the valence and the conduction manifolds in insulators. Obtaining MLWFs that describe a target manifold accurately and with the most compact representation often requires chemical intuition and trial and error, a challenging step even for experienced researchers and a roadblock for automated high-throughput calculations. Here, we present a powerful approach that automatically provides MLWFs spanning the occupied bands and their natural complement for the empty states, resulting in Wannier Hamiltonian models that provide a tight-binding picture of optimized atomic orbitals in crystals. Key to the success of the algorithm is the introduction of a projectability measure for each Bloch state onto atomic orbitals (here, chosen from the pseudopotential projectors) that determines if that state should be kept identically, discarded, or mixed into a disentangling algorithm. We showcase the accuracy of our method by comparing a reference test set of 200 materials against the selected-columns-of-the-density-matrix algorithm, and its reliability by constructing Wannier Hamiltonians for 21737 materials from the Materials Cloud.

physics.comp-ph↗

arXiv2023

Automated mixing of maximally localized Wannier functions into target manifolds

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these MLWFs have emerged, leading to natural sets of atomic-like orbitals that describe both the occupied states and the lowest-lying unoccupied ones (when the latter can be meaningfully described by bonding/anti-bonding combinations of localized orbitals). For many applications, it is important to instead have MLWFs that describe only certain target manifolds separated in energy between them -- the occupied states, the empty states, or certain groups of bands. Here, we start from the full set of MLWFs describing simultaneously all the target manifolds, and then mix them using a combination of parallel transport and maximal localization to construct orthogonal sets of MLWFs that fully and only span the desired target submanifolds. The algorithm is simple and robust, and it is applied to some paradigmatic but non-trivial cases (the valence and conduction bands of silicon, the top valence band of MoS$_2$, the $3d$ and $t_{2g}$/$e_g$ bands of SrVO$_3$) and to a mid-throughput study of 77 insulators.

physics.comp-ph↗

arXiv2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory (DFT), in order to automate many-body perturbation theory (MBPT) calculations. Notably, a novel algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided, together with its implementation in a fully automated framework. This is accompanied by an automatic GW band interpolation scheme based on maximally-localized Wannier functions, aiming at a reduction of the computational burden of quasiparticle band structures while preserving high accuracy. The proposed developments are validated on a set of representative semiconductor and metallic systems.

cond-mat.mtrl-sci↗

arXiv2020

Modulation of field-like spin orbit torque in heavy metal / ferromagnet heterostructure

Recent studies rediscovered the crucial role of field-like spin orbit torque (SOT) in nanosecond-timescale SOT dynamics. However, there is not yet an effective way to control its relative amplitude. Here, we experimentally modulate the field-like SOT in W/CoFeB/MgO trilayers through tuning the interfacial spin accumulation. By performing spin Hall magnetoresistance measurement, we find that the CoFeB with enhanced spin dephasing, either generated from larger layer thickness or from proper annealing, can distinctly boost the spin absorption and enhance the interfacial spin mixing conductance G_r. While the damping-like torque efficiency increases with G_r, the field-like torque efficiency turns out to decrease with it. The results suggest that the interfacial spin accumulation, which largely contributes to a field-like torque, is reduced by higher interfacial spin transparency. Our work shows a new path to further improve the performance of SOT-based magnetic devices.

cond-mat.mes-hall↗

arXiv2019

Wannier90 as a community code: new features and applications

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.

cond-mat.mtrl-sci↗

arXiv2019

Large tunneling magnetoresistance in VSe2/MoS2 magnetic tunnel junction

Two-dimensional (2D) van der Waals (vdW) materials provide the possibility of realizing heterostructures with coveted properties. Here, we report a theoretical investigation of the vdW magnetic tunnel junction (MTJ) based on VSe2/MoS2 heterojunction, where the VSe2 monolayer acts as the ferromagnet with the room-temperature ferromagnetism. We propose the concept of spin-orbit torque (SOT) vdW MTJ with reliable reading and efficient writing operations. The non-equilibrium study reveals a large tunneling magnetoresistance (TMR) of 846 % at 300 Kelvin, identifying significantly its parallel and anti-parallel states. Thanks to the strong spin Hall conductivity of MoS2, SOT is promising for the magnetization switching of VSe2 free layer. Quantum-well states come into being and resonances appear in MTJ, suggesting that the voltage control can adjust transport properties effectively. The SOT vdW MTJ based on VSe2/MoS2 provides desirable performance and experimental feasibility, offering new opportunities for 2D spintronics.

cond-mat.mtrl-sci↗

arXiv2018

Intrinsic Spin Hall Conductivity of MoTe2 and WTe2 Semimetals

We report a comprehensive study on the intrinsic spin Hall conductivity (SHC) of semimetals MoTe2 and WTe2 by ab initio calculation. Large SHC and desirable spin Hall angles have been discovered, due to the strong spin orbit coupling effect and low charge conductivity in semimetals. Diverse anisotropic SHC values, attributed to the unusual reduced-symmetry crystalline structure, have been revealed. We report an effective method on SHC optimization by electron doping, and exhibit the mechanism of SHC variation respect to the energy shifting by the spin Berry curvature. Our work provides insights into the realization of strong spin Hall effects in 2D systems.

cond-mat.mtrl-sci↗

arXiv2018

Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy

Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force theorem for MCAE states that MCAE can be calculated by the band energy difference between two magnetization directions at a fixed potential. The maximally localized Wannier function can be utilized to construct a compact Hilbert space of low-lying electron states and interpolate band eigenvalues with high precession. We combine the force theorem and the Wannier interpolation of eigenvalues together to improve the efficiency of MCAE calculations with no loss of accuracy. We use a Fe chain, a Fe monolayer and a FeNi alloy as examples and demonstrate that the Wannier interpolation method for MCAE is able to reduce the computational cost significantly and remain accurate simultaneously, compared with a direct ab-initio calculation on a very dense k-point mesh. This efficient Wannier interpolation approach makes it possible for large-scale and high-throughput MCAE calculations, which could benefit the design of spintronics devices.

cond-mat.mes-hall↗

arXiv2018

Calculation of intrinsic spin Hall conductivity by Wannier interpolation

\textit{Ab-initio} calculation of intrinsic spin Hall conductivity (SHC) generally requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence challenging and time-consuming. Here we present a scheme for efficiently and accurately calculating SHC based on maximally localized Wannier function (MLWF). The quantities needed by the Kubo formula of SHC are derived in the space of MLWF and it is shown that only the Hamiltonian, the overlap and the spin operator matrices are required from the initial \textit{ab-initio} calculation. The computation of these matrices and the interpolation of Kubo formula on a dense k-point mesh can be easily achieved. We validate our results by prototypical calculations on fcc Pt and GaAs, which demonstrate that the Wannier interpolation approach is of high accuracy and efficiency. Calculations of $α$-Ta and $β$-Ta show that SHC of $β$-Ta is 2.7 times of $α$-Ta, while both have the opposite sign relative to fcc Pt and are an order of magnitude smaller than Pt. The calculated spin Hall angle of $-0.156$, is quite consistent with previous experiment on $β$-Ta, further suggesting intrinsic contribution may dominate in $β$-Ta. Our approach could facilitate large-scale SHC calculations, and may benefit the discovery of materials with high intrinsic SHC.

cond-mat.mtrl-sci↗

arXiv2018

First-principles investigation of magnetocrystalline anisotropy oscillations in Co$_{2}$FeAl/Ta heterostructures

We report first-principles investigations of magnetocrystalline anisotropy energy (MCAE) oscillations as a function of capping layer thickness in Heusler alloy Co\textsubscript{2}FeAl/Ta heterostructures. Substantial oscillation is observed in FeAl-interface structure. According to $k$-space and band-decomposed charge density analyses, this oscillation is mainly attributed to the Fermi-energy-vicinal quantum well states (QWS) which are confined between Co\textsubscript{2}FeAl/Ta interface and Ta/vacuum surface. The smaller oscillation magnitude in the Co-interface structure can be explained by the smooth potential transition at the interface. These findings clarify that MCAE in Co\textsubscript{2}FeAl/Ta is not a local property of the interface and that the quantum well effect plays a dominant role in MCAE oscillations of the heterostructures. This work presents the possibility of tuning MCAE by QWS in capping layers, and paves the way for artificially controlling magnetic anisotropy energy in magnetic tunnel junctions.

cond-mat.mtrl-sci↗

arXiv2017

Influence of heavy metal materials on magnetic properties of Pt/Co/heavy metal tri-layered structures

Pt/Co/heavy metal (HM) tri-layered structures with interfacial perpendicular magnetic anisotropy (PMA) are currently under intensive research for several emerging spintronic effects, such as spinorbit torque, domain wall motion, and room temperature skyrmions. HM materials are used as capping layers to generate the structural asymmetry and enhance the interfacial effects. For instance, the Pt/Co/Ta structure attracts a lot of attention as it may exhibit large Dzyaloshinskii-Moriya interaction. However, the dependence of magnetic properties on different capping materials has not been systematically investigated. In this paper, we experimentally show the interfacial PMA and damping constant for Pt/Co/HM tri-layered structures through time-resolved magneto-optical Kerr effect measurements as well as magnetometry measurements, where the capping HM materials are W, Ta, and Pd. We found that the Co/HM interface plays an important role on the magnetic properties. In particular, the magnetic multilayers with a W capping layer features the lowest effective damping value, which may be attributed to the different spin-orbit coupling and interfacial hybridization between Co and HM materials. Our findings allow a deep understanding of the Pt/Co/HM tri-layered structures. Such structures could lead to a better era of data storage and processing devices.

cond-mat.mes-hall↗

arXiv2016

Large influence of capping layers on tunnel magnetoresistance in magnetic tunnel junctions

It has been reported in experiments that capping layers which enhance the perpendicular magnetic anisotropy (PMA) of magnetic tunnel junctions (MTJs) induce great impact on the tunnel magnetoresistance (TMR). To explore the essential influence caused by capping layers, we carry out ab initio calculations on TMR in the X(001)|CoFe(001)|MgO(001)|CoFe(001)|X(001) MTJ, where X represents the capping layer material which can be tungsten, tantalum or hafnium. We report TMR in different MTJs and demonstrate that tungsten is an ideal candidate for a giant TMR ratio. The transmission spectrum in Brillouin zone is presented. It can be seen that in the parallel condition of MTJ, sharp transmission peaks appear in the minority-spin channel. This phenomenon is attributed to the resonant tunnel transmission effect and we explained it by the layer-resolved density of states (DOS). In order to explore transport properties in MTJs, the density of scattering states (DOSS) was studied from the point of band symmetry. It has been found that CoFe|tungsten interface blocks scattering states transmission in the anti-parallel condition. This work reports TMR and transport properties in MTJs with different capping layers, and proves that tungsten is a proper capping layer material, which would benefit the design and optimization of MTJs.

physics.comp-ph↗