qeirreps: an open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions

Abstract

Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In this work, we introduce an open-source program qeirreps that computes the representation characters in a band structure based on the output file of Quantum ESPRESSO. Our program also calculates the Z4 index, i.e., the sum of inversion parities at all time-reversal invariant momenta, for materials with inversion symmetry. When combined with the symmetry indicator method, this program can be used to explore new topological materials.

arXiv comment43 pages, 6 figures, for associated program files, see https://github.com/qeirreps/qeirreps

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• MagneticKP: A package for quickly constructing $\mathbf{k}\cdot \mathbf{p}$ models of magnetic and non-magnetic crystals
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• DFT2kp: effective kp models from ab-initio data
• Higher-order topological superconductivity in a topological metal 1T${}^{\prime }$-MoTe${}_2$
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• IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures
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• ToMSGKpoint: A user-friendly package for computing symmetry transformation properties of electronic eigenstates of nonmagnetic and magnetic crystalline materials
• Effect of superconductivity by Nb and V substitution in kagome CaPd5