English

A phonon irreducible representations calculator

Materials Science 2022-01-31 v2

Abstract

The irreducible representation of band structure is important for physical properties. Based on phonopy and recently developed SpaceGroupIrep package, we developed a package PhononIrep, which can get the band irreducible representation for arbitrary k\boldsymbol{k} point at first-principles level. As an application, we for the first time predict the cubic crossing Dirac point can exist in conventional crystal phonon systems X3_3Y (X=Ti, Nb, Ta, Y=Au, Sb). We hope this package will facilitate phonon research in the future.

Cite

@article{arxiv.2201.11350,
  title  = {A phonon irreducible representations calculator},
  author = {Zeying Zhang and Zhi-Ming Yu and Gui-Bin Liu and Yugui Yao},
  journal= {arXiv preprint arXiv:2201.11350},
  year   = {2022}
}

Comments

6 pages, 3 figures

R2 v1 2026-06-24T09:04:57.981Z