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2013•Physica status solidi. C, Conferences and critical reviews/Physica status solidi. C, Current topics in solid state physicsRequires access

First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

Yosuke Goto, Yoichi Kamihara, Masanori Matoba

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Abstract

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. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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What this paper is about

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. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Available abstract

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. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Key concepts: Monoclinic crystal system, Orthorhombic crystal system, Density functional theory, Crystallography, Phase (matter), Materials science, Band gap, Condensed matter physics

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