High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

Abstract

We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically, we compare the density functional theory (DFT) based wavefunctions with and without spin-orbit coupling and compute the spin-orbit-spillage as a measure of band-inversion. Due to its ease of calculation, without any need for symmetry analysis or dense k-point interpolation, the spillage is an excellent tool for identifying topologically non-trivial materials. Out of 30000 materials available in the JARVIS-DFT database, we applied this methodology to more than 4835 non-magnetic materials consisting of heavy atoms and low bandgaps. We found 1868 candidate materials with high-spillage (using 0.5 as a threshold). We validated our methodology by carrying out conventional Wannier-interpolation calculations for 289 candidate materials. We demonstrate that in addition to Z2 topological insulators, this screening method successfully identified many semimetals and topological crystalline insulators. Importantly, our approach is applicable to the investigation of disordered or distorted as well as magnetic materials, because it is not based on symmetry considerations. We discuss some individual example materials, as well as trends throughout our dataset, which is available at the websites: https://www.ctcms.nist.gov/~knc6/JVASP.html and https://jarvis.nist.gov/.

References in corpus (41)

• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Topological Insulators
• Non-Abelian Anyons and Topological Quantum Computation
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Topological Insulators with Inversion Symmetry
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Optimized norm-conserving Vanderbilt pseudopotentials
• Maximally localized Wannier functions: Theory and applications
• WannierTools: An open-source software package for novel topological materials
• Discovery of a Three-dimensional Topological Dirac Semimetal, Na3Bi
• Weyl Semimetal in a Topological Insulator Multilayer
• Topological Crystalline Insulators
• Topological Materials: Weyl Semimetals
• Topological nodal semimetals
• Topological quantum chemistry
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Tunable Multifunctional Topological Insulators in Ternary Heusler Compounds
• An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
• Topological Nodal Line Semimetal and Dirac Semimetal State in Antiperovskite Cu${}_3$PdN
• Symmetry-based Indicators of Band Topology in the 230 Space Groups
• The space group classification of topological band insulators
• Computing topological invariants without inversion symmetry
• Inversion Symmetric Topological Insulators
• Bulk Topological Invariants in Noninteracting Point Group Symmetric Insulators
• Topological Insulators and Nematic Phases from Spontaneous Symmetry Breaking in 2D Fermi Systems with a Quadratic Band Crossing
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Hourglass Fermions
• The insulator/Chern-insulator transition in the Haldane model
• Topological Crystalline Insulators and Dirac Octets in Anti-perovskites
• Experimental Discovery of the First Nonsymmorphic Topological Insulator KHgSb
• Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
• Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
• Elastic properties of bulk and low-dimensional materials using Van der Waals density functional
• Giant spin-orbit splitting of point defect states in monolayer WS${}_2$
• Topological Materials Discovery By Large-order symmetry indicators
• Intertwined Rashba, Dirac and Weyl Fermions in Hexagonal Hyperferroelectrics
• Topological band crossings in hexagonal materials
• Antiferroelectric topological insulators in orthorhombic $A$MgBi compounds ($A=$ Li, Na, K)
• The rhombohedral Sb2Se3 is also an intrinsic topological insulator
• Spin-orbit spillage as a measure of band inversion in insulators
• Adiabatic transformation as a search tool for new topological insulators: distorted ternary Li${}_2$AgSb-class semiconductors and related compounds

Cited by in corpus (22)

• Atomistic Line Graph Neural Network for Improved Materials Property Predictions
• Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
• Abundance of ${\mathbb{Z}}_2$ topological order in exfoliable two-dimensional insulators
• Twistronics: A turning point in 2D quantum materials
• Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning
• Data-driven Discovery of 3D and 2D Thermoelectric Materials
• High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors
• High-throughput search for magnetic and topological order in transition metal oxides
• Inverse Design of Next-generation Superconductors Using Data-driven Deep Generative Models
• Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning
• High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments
• Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
• Machine learning spectral indicators of topology
• Accurate high-throughput screening of I-II-V 8-electron Half-Heusler compounds for renewable-energy applications
• Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
• Structural disorder-driven topological phase transition in noncentrosymmetric BiTeI
• Predicting Anomalous Quantum Confinement Effect in van der Waals Materials
• Structural spillage: an efficient method to identify non-crystalline topological materials
• High-throughput screening of Weyl semimetals
• The JARVIS Infrastructure is All You Need for Materials Design
• The electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo${}_2$Al${}_9$
• Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level