First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

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Abstract

Electronic structures of orthorhombic and monoclinic Cu4SnS4, which exhibit a first-order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (Ea) than orthorhombic phase.

Original languageEnglish
Pages (from-to)1127-1129
Number of pages3
JournalPhysica Status Solidi (C) Current Topics in Solid State Physics
Volume10
Issue number7-8
DOIs
Publication statusPublished - 2013 Aug 1

Keywords

  • CuSnS
  • Density functional theory
  • Electronic structure
  • Generalized gradient approximation

ASJC Scopus subject areas

  • Condensed Matter Physics

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