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Prediction of topological Dirac semimetal in Ca-based Zintl layered compounds CaM2X2 (M = Zn or Cd; X = N, P, As, Sb, or Bi) by Liang-Ying Feng; Rovi Angelo B. Villaos; Aniceto B. Maghirang; Zhi-Quan Huang; Chia-Hsiu Hsu; Hsin Lin; Feng-Chuan Chuang is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract Topological Dirac materials are attracting a lot of attention because they offer exotic physical phenomena. An exhaustive search coupled with first-principles calculations was implemented to investigate 10 Zintl compounds with a chemical formula of CaM~2~X~2~ (M = Zn or Cd, X = N, P, As, Sb, or Bi) under three crystal structures: CaAl~2~Si~2~-, ThCr~2~Si~2~-, and BaCu~2~S~2~-type crystal phases. All of the materials were found to energetically prefer the CaAl~2~Si~2~-type structure based on total ground state energy calculations. Symmetry-based indicators are used to evaluate their topological properties. Interestingly, we found that CaM~2~Bi~2~ (M = Zn or Cd) are topological crystalline insulators. Further calculations under the hybrid functional approach and analysis using k · p model reveal that they exhibit topological Dirac semimetal (TDSM) states, where the four-fold degenerate Dirac points are located along the high symmetry line in-between Г to A points. These findings are verified through Green's function surface state calculations under HSE06. Finally, phonon spectra calculations revealed that CaCd~2~Bi~2~ is thermodynamically stable. The Zintl phase of AM~2~X

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Author

Liang-Ying Feng; Rovi Angelo B. Villaos; Aniceto B. Maghirang; Zhi-Quan Huang; Chia-Hsiu Hsu; Hsin Lin; Feng-Chuan Chuang

Publisher

Springer Science and Business Media LLC

Published

2022

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)