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

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activation energy
density functional theory
electronic structure
gradients
approximation

Keywords

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

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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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.",
keywords = "CuSnS, Density functional theory, Electronic structure, Generalized gradient approximation",
author = "Yosuke Goto and Yoichi Kamihara and Masanori Matoba",
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T1 - First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

AU - Goto, Yosuke

AU - Kamihara, Yoichi

AU - Matoba, Masanori

PY - 2013/8

Y1 - 2013/8

N2 - 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.

AB - 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.

KW - CuSnS

KW - Density functional theory

KW - Electronic structure

KW - Generalized gradient approximation

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JO - Physica Status Solidi (C) Current Topics in Solid State Physics

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