Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure
YANG Xiao-Cui1,3, HAO Ai-Min2,3, YANG Jie4, HAN Yong-Hao3, PENG Gang3, GAO hun-Xiao3, ZOU Guang-Tian3
1Department of Physics, Baicheng Normal College, Baicheng 1370002Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 0660043State Key Laboratory for Superhard Materials, Jilin University, Changchun 1300124Department of Foundation, Aviation University of Air Force, Changchun 130022
Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure
YANG Xiao-Cui1,3;HAO Ai-Min2,3, YANG Jie4;HAN Yong-Hao3;PENG Gang3;GAO hun-Xiao3;ZOU Guang-Tian3
摘要An investigation on the structural stabilities and electronic properties of SrX (X=S, Se and Te) under high pressure is conducted using the first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type (B1) structure (Fm3m) to the CsCl-type (B2) structure (Pm3m). The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.
Abstract：An investigation on the structural stabilities and electronic properties of SrX (X=S, Se and Te) under high pressure is conducted using the first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type (B1) structure (Fm3m) to the CsCl-type (B2) structure (Pm3m). The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.
(Optical and dielectric properties related to treatment conditions)
引用本文:
YANG Xiao-Cui;HAO Ai-Min;YANG Jie;HAN Yong-Hao;PENG Gang;GAO hun-Xiao;ZOU Guang-Tian. Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure[J]. 中国物理快报, 2008, 25(5): 1807-1810.
YANG Xiao-Cui, HAO Ai-Min, YANG Jie, HAN Yong-Hao, PENG Gang, GAO hun-Xiao, ZOU Guang-Tian. Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure. Chin. Phys. Lett., 2008, 25(5): 1807-1810.
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2008, Vol. 25 
