IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures
Abstract
Here, we present IrRep – a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, as well as any other code that has an interface to Wannier90. Our code is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry with or without spin-orbit coupling included, for primitive or conventional unit cells. This makes IrRep a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial topology, following the Topological Quantum Chemistry formalism: IrRep can generate the input files needed to calculate the (physical) elementary band representations and the symmetry-based indicators using the [CheckTopologicalMat: https://www.cryst.ehu.es/cgi-bin/cryst/programs/magnetictopo.pl] routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.
- Authors:
-
[1];
[2];
[3];
[4];
[5];
[6];
[5]
- Donostia International Physics Center (DIPC), San Sebastian (Spain); Univ. of the Basque Country (Spain)
- Univ. of the Basque Country (Spain)
- Univ. of Illinois at Urbana-Champaign, IL (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
- Univ. of Zurich (Switzerland)
- Donostia International Physics Center (DIPC), San Sebastian (Spain); Basque Foundation for Science, Bilbao (Spain). IKERBASQUE
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Spain Ministry of Science and Innovation; National Science Foundation (NSF); Spanish Science Ministry; Basque government; European Union (EU); Swiss National Science Foundation (SNSF)
- OSTI Identifier:
- 1906334
- Grant/Contract Number:
- AC02-05CH11231; PID2019-109905GB-C21; DFG INCIEN2019-000356; DMR-1945058; PGC2018-094626-BC21; IT979-16; PP00P2 176877
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computer Physics Communications
- Additional Journal Information:
- Journal Volume: 272; Journal ID: ISSN 0010-4655
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; DFT; Symmetry; Irreducible representations; Topology; Python; Bandstructure
Citation Formats
Iraola, Mikel, Mañes, Juan L., Bradlyn, Barry, Horton, Matthew K., Neupert, Titus, Vergniory, Maia G., and Tsirkin, Stepan S. IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures. United States: N. p., 2021.
Web. doi:10.1016/j.cpc.2021.108226.
Iraola, Mikel, Mañes, Juan L., Bradlyn, Barry, Horton, Matthew K., Neupert, Titus, Vergniory, Maia G., & Tsirkin, Stepan S. IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures. United States. https://doi.org/10.1016/j.cpc.2021.108226
Iraola, Mikel, Mañes, Juan L., Bradlyn, Barry, Horton, Matthew K., Neupert, Titus, Vergniory, Maia G., and Tsirkin, Stepan S. Tue .
"IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures". United States. https://doi.org/10.1016/j.cpc.2021.108226. https://www.osti.gov/servlets/purl/1906334.
@article{osti_1906334,
title = {IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures},
author = {Iraola, Mikel and Mañes, Juan L. and Bradlyn, Barry and Horton, Matthew K. and Neupert, Titus and Vergniory, Maia G. and Tsirkin, Stepan S.},
abstractNote = {Here, we present IrRep – a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, as well as any other code that has an interface to Wannier90. Our code is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry with or without spin-orbit coupling included, for primitive or conventional unit cells. This makes IrRep a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial topology, following the Topological Quantum Chemistry formalism: IrRep can generate the input files needed to calculate the (physical) elementary band representations and the symmetry-based indicators using the [CheckTopologicalMat: https://www.cryst.ehu.es/cgi-bin/cryst/programs/magnetictopo.pl] routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.},
doi = {10.1016/j.cpc.2021.108226},
journal = {Computer Physics Communications},
number = ,
volume = 272,
place = {United States},
year = {Tue Nov 16 00:00:00 EST 2021},
month = {Tue Nov 16 00:00:00 EST 2021}
}
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Works referencing / citing this record:
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