Journal
PHYSICAL REVIEW B
Volume 95, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.075146
Keywords
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Funding
- Microsoft Research
- Swiss National Science Foundation through the National Competence Center in Research MARVEL
- Swiss National Science Foundation through the National Competence Center in Research QSIT
- ERC Advanced Grant SIMCOFE
- NCCR Marvel
- ERC Starting grant TopoMat [306504]
- NSF [DMR-1408838]
- Department of Energy [DE-SC0016239]
- NSF EAGER Award [NOA-AWD1004957]
- Simons Investigator Award
- ONR [N00014-14-1-0330]
- ARO MURI [W911NF-12-1-0461]
- NSF-MRSEC [DMR-1420541]
- Packard Foundation
- Schmidt Fund for Innovative Research
- Swiss National Supercomputing Centre (CSCS) [s675]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1408838] Funding Source: National Science Foundation
- European Research Council (ERC) [306504] Funding Source: European Research Council (ERC)
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The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challenging, problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels of materials modeling: continuous k . p models, tight-binding models, and ab initio calculations. We apply the method to compute and identify Chern, Z(2), and crystalline topological insulators, as well as topological semimetal phases, using real material examples. Moreover, we provide a numerical implementation of this technique (the Z2Pack software package) that is ideally suited for high-throughput screening of materials databases for compounds with nontrivial topologies. We expect that our work will allow researchers to (a) identify topological materials optimal for experimental probes, (b) classify existing compounds, and (c) reveal materials that host novel, not yet described, topological states.
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