Open Access
Structural evolution and electronic properties of CaS: An ab initio study
Publication type: Journal Article
Publication date: 2019-04-01
scimago Q2
wos Q1
SJR: 0.609
CiteScore: 5.4
Impact factor: 3.3
ISSN: 12932558, 18733085
General Chemistry
Condensed Matter Physics
General Materials Science
Abstract
CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm 3 ¯ m . In this work, the structural and electronic properties of CaS were investigated by considering the Density Functional calculations within the framework of Generalized Gradient Approximation (GGA) under high pressure. The structural change was found at the B1 type structure of CaS. B1 type structure transformed into another cubic CsCl (B2) type structure with symmetry Pm 3 ¯ m at 36.6 GPa. An intermediate state with symmetry R 3 ¯ m was predicted during this transition. Besides, the effects of the pressure on the electronic properties of CaS were also studied. Both the B1 and B2 type structures exhibited semiconducting behaviors with direct band gaps at the Γ -point and R -point, respectively. Intermediate state was searched during this phase change first time in detail. The obtained results were compared with experimental and theoretical ones in the literature.
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Total citations:
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Citations from 2024:
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Kurkcu C., Yamçiçier Ç., Kurban M. Structural evolution and electronic properties of CaS: An ab initio study // Solid State Sciences. 2019. Vol. 90. pp. 14-20.
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Kurkcu C., Yamçiçier Ç., Kurban M. Structural evolution and electronic properties of CaS: An ab initio study // Solid State Sciences. 2019. Vol. 90. pp. 14-20.
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TY - JOUR
DO - 10.1016/j.solidstatesciences.2019.02.003
UR - https://doi.org/10.1016/j.solidstatesciences.2019.02.003
TI - Structural evolution and electronic properties of CaS: An ab initio study
T2 - Solid State Sciences
AU - Kurkcu, C
AU - Yamçiçier, Çağatay
AU - Kurban, Mustafa
PY - 2019
DA - 2019/04/01
PB - Elsevier
SP - 14-20
VL - 90
SN - 1293-2558
SN - 1873-3085
ER -
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@article{2019_Kurkcu,
author = {C Kurkcu and Çağatay Yamçiçier and Mustafa Kurban},
title = {Structural evolution and electronic properties of CaS: An ab initio study},
journal = {Solid State Sciences},
year = {2019},
volume = {90},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016/j.solidstatesciences.2019.02.003},
pages = {14--20},
doi = {10.1016/j.solidstatesciences.2019.02.003}
}