First-Principles Study of Structural,Elastic and Electronic Properties of OsSi |
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Authors: | LI Jin LINGHU Rong-Feng YANG Ze-Jin CAO Yang YANG Xiang-Dong |
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Institution: | 1.Institute of Atomic and Molecular Physics of Sichuan University, Chengdu 610065, China
;2.College of Material and Chemical Engineering, Hainan University, Haikou 570228, China
;3.Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti Resources, Haikou 570228, China
;4.School of Physics and Electronic Science, Guizhou Normal University,;Guiyang 550001, China |
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Abstract: | First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium lattice and elastic constants are in good agreement with the experimental data and other theoretical results. The dependence of the elastic constants, the aggregate elastic modulus, the deviation from the Cauchy relation, the elastic wavevelocities in different directions and the elastic anisotropy on pressure have been obtained and discussed. This could be the first quantitative theoretical prediction of the elastic properties under high pressure of OsSi compound. Moreover, the electronic structure calculations show that OsSi is a degenerate semiconductor with the gap value of 0.68 eV, which is higher than theexperimental value of 0.26 eV. The analysis of the PDOS reveals that hybridization between Os d and Si p states indicates a certain covalency of the Os-Si bonds. |
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Keywords: | OsSi elastic constants electronic properties |
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