TY - JOUR
T1 - First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4
AU - Goto, Yosuke
AU - Kamihara, Yoichi
AU - Matoba, Masanori
PY - 2013/8/1
Y1 - 2013/8/1
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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U2 - 10.1002/pssc.201200812
DO - 10.1002/pssc.201200812
M3 - Article
AN - SCOPUS:84881545032
VL - 10
SP - 1127
EP - 1129
JO - Physica Status Solidi C: Conferences
JF - Physica Status Solidi C: Conferences
SN - 1862-6351
IS - 7-8
ER -