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IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures


Iraola, Mikel; Mañes, Juan L; Bradlyn, Barry; Horton, Matthew K; Neupert, Titus; Vergniory, Maia G; Tsirkin, Stepan S (2022). IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures. Computer Physics Communications, 272:108226.

Abstract

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 Image 1 routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.

Abstract

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 Image 1 routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
Dewey Decimal Classification:530 Physics
Scopus Subject Areas:Physical Sciences > Hardware and Architecture
Physical Sciences > General Physics and Astronomy
Uncontrolled Keywords:General Physics and Astronomy, Hardware and Architecture
Language:English
Date:1 March 2022
Deposited On:22 Jun 2022 14:55
Last Modified:27 Feb 2024 02:42
Publisher:Elsevier
ISSN:0010-4655
OA Status:Hybrid
Publisher DOI:https://doi.org/10.1016/j.cpc.2021.108226