\texttt{IrRep}: symmetry eigenvalues and irreducible representations of \textit{ab initio} band structures

DOI10.1016/J.CPC.2021.108226arXiv2009.01764OpenAlexW3214696817MaRDI QIDQ6102000FDOQ6102000

Authors: Mikel Iraola, J. Mañes, Barry Bradlyn, Matthew K. Horton, Titus Neupert, Maia G. Vergniory, Stepan S. Tsirkin 

Publication date: 20 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

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

Full work available at URL: https://arxiv.org/abs/2009.01764

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zbMATH Keywords

symmetrytopologyirreducible representationsDFTbandstructure

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Quantum theory (81-XX)

Cites Work

• Title not available (Why is that?)
• The mathematical theory of symmetry in solids. Representation theory for point groups and space groups
• Theory of Brillouin Zones and Symmetry Properties of Wave Functions in Crystals
• Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
• International tables for crystallography. Vol. A. Space-group symmetry

Cited In (3)

• A crystallographic approach to symmetry-breaking in fluid layers
• \textsf{MSGCorep}: a package for corepresentations of magnetic space groups
• \textsf{MagneticKP}: a package for quickly constructing \(\boldsymbol{k}\cdot\boldsymbol{p}\) models of magnetic and non-magnetic crystals

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