High-throughput screening of Weyl semimetals
arXiv:2308.01663 · doi:10.1103/PhysRevMaterials.8.024201
Abstract
Topological Weyl semimetals represent a novel class of non-trivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low-energy properties akin to those of Weyl fermions, and are responsible for several exotic phenomena. Up to this day, only a handful of Weyl semimetals have been discovered, and the search for new ones remains a very active area. The main challenge on the computational side arises from the fact that many of the tools used to identify the topological class of a material do not provide a complete picture in the case of Weyl semimetals. In this work, we propose an alternative and inexpensive, criterion to screen for possible Weyl fermions, based on the analysis of the band structure along high-symmetry directions in the absence of spin-orbit coupling. We test the method by running a high-throughput screening on a set of 5455 inorganic bulk materials and identify 49 possible candidates for topological properties. A further analysis, carried out by identifying and characterizing the crossings in the Brillouin zone, shows us that 3 of these candidates are Weyl semimetals. Interestingly, while these 3 materials underwent other high-throughput screenings, none had revealed their topological behavior before.
arXiv commentFixed author order
References in corpus (50)
- Weyl and Dirac Semimetals in Three Dimensional Solids
- Topological Insulators with Inversion Symmetry
- Optimized norm-conserving Vanderbilt pseudopotentials
- Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
- WannierTools: An open-source software package for novel topological materials
- Periodic table for topological insulators and superconductors
- Wannier90 as a community code: new features and applications
- Experimental discovery of Weyl semimetal TaAs
- Three Dimensional Dirac Semimetal and Quantum Transports in Cd3As2
- Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
- Weyl semimetal phase in non-centrosymmetric transition metal monophosphides
- Negative magnetoresistance without well-defined chirality in the Weyl semimetal TaP
- Electrically Tunable Band Gap in Silicene
- The (High Quality) Topological Materials In The World
- Catalogue of Topological Electronic Materials
- Precision and efficiency in solid-state pseudopotential calculations
- An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
- Quantum Hall effects in a Weyl Semi-Metal: possible application in pyrochlore Iridates
- Symmetry-based Indicators of Band Topology in the 230 Space Groups
- Towards ideal topological materials: Comprehensive database searches using symmetry indicators
- Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl Fermion semimetal
- Topological classification of crystalline insulators through band structure combinatorics
- AiiDA: Automated Interactive Infrastructure and Database for Computational Science
- Computing topological invariants without inversion symmetry
- Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
- Experimental discovery of a topological Weyl semimetal state in TaP
- Materials Cloud, a platform for open computational science
- Quantitative mappings between symmetry and topology in solids
- AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
- Experimental signatures of the mixed axial-gravitational anomaly in the Weyl semimetal NbP
- Symmetry indicators and anomalous surface states of topological crystalline insulators
- Helical edge and surface states in HgTe quantum wells and bulk insulators
- 3D quantum Hall effect of Fermi arcs in topological semimetals
- Criteria for directly detecting topological Fermi arcs in Weyl semimetals
- Fermi arc topology and interconnectivity in Weyl fermion semimetals TaAs, TaP, NbAs, and NbP
- Classification of Topological Defects in Abelian Topological States
- Magnetotransport of single crystalline YSb
- Spin polarization and texture of the Fermi arcs in the Weyl Fermion semimetal TaAs
- Direct Observation of Nonequivalent Fermi-Arc States of Opposite Surfaces in Noncentrosymmetric Weyl Semimetal NbP
- Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl
- Magnetotransport of single crystalline NbAs
- Chiral Quasiparticles at the Fermi Surface of the Weyl Semimetal TaAs
- Diagnosis for topological semimetals in the absence of spin-orbital coupling
- Current-Voltage Characteristics of Weyl Semimetal Semiconducting Devices, Veselago Lenses and Hyperbolic Dirac Phase
- Strong anomalous Nernst effect in collinear magnetic Weyl semimetals without net magnetic moments
- High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
- High-throughput screening for Weyl Semimetals with S Symmetry
- Detection of topological phase transitions through entropy measurements: the case of germanene
- Lasing with Topological Weyl Semimetal
- The type-I antiferromagnetic Weyl semimetal InMnTi