First principles calculations of the electronic structure of ZrN allotropes

Li Chang Yin, Riichiro Saito

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2 Citations (Scopus)


The atomic structures and electronic properties of different ZrN allotropes, including face-centered cubic ZrN (B1 ZrN), hypothetic wurtzite (w) ZrN, and hypothetic two-dimensional (2D) and three-dimensional (3D) layered hexagonal (h) ZrN, are investigated by systematic first-principles calculations. Although the cohesive energy calculation indicates that the B1 ZrN is more stable than the hypothetic w-ZrN and h-ZrN, we suggest that the monolayer h-ZrN may be stable on some substrates. Charge population analysis shows that the polar, covalent bonding character appears between N atoms and Zr atoms for all ZrN allotropes involved in this paper. A Van Hove singularity (VHS) with a high density of states (DOS) locating at 0.2 eV above the Fermi level appears for monolayer h-ZrN, which results from a saddle point of the partially occupied Zr-dz2 energy bands due to lack of interlayer interaction. Such a VHS observed in the monolayer h-ZrN indicates that this hypothetic monolayer material might be a potential candidate for new superconducting material by electron doping.

Original languageEnglish
Article number114707
Journaljournal of the physical society of japan
Issue number11
Publication statusPublished - 2011 Nov


  • Density functional theory
  • Monolayer
  • Superconductivity
  • Van Hove singularity
  • ZrN

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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