| Original Articles |
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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 |
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| Cite this article: |
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YANG Xiao-Cui, HAO Ai-Min, YANG Jie et al 2008 Chin. Phys. Lett. 25 1807-1810 |
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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.
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| Keywords:
71.15.Mb
61.50.Ks
78.20.-e
81.40.Tv
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Received: 28 November 2007
Published: 29 April 2008
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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81.40.Tv
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(Optical and dielectric properties related to treatment conditions)
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