Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite

Liu ZJ; Duan Q; Yan JSun XWZhang CRChu YD

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Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite

机译：Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite

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The first principles study of the physical properties of tetragonal CaSiO3 perovskite is reported using the pseudopotential plane wave method within the local density approximation. The calculated equilibrium volume is in good agreement with the available experimental data. A complete elastic tensor of the tetragonal CaSiO3 perovskite is determined in the wide pressure range. The geologically important quantities: sound velocity, Young's modulus, Poisson's ratio, and crystal anisotropy, are derived from the calculated data. A systematic decrease of crystal's anisotropy with pressure is noticed except symmetry plane (001). Finally, by using a quasiharmonic Debye model, the Debye temperature, the heat capacity, the coefficient of thermal expansion, and the Gruneisen parameter are also obtained in the present work.

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来源
《Solid State Communications》 |2010年第20期|943-948|共6页
作者
Liu ZJ; Duan Q; Yan JSun XWZhang CRChu YD;
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作者单位

Inst Appl Phys & Computat Math, Natl Key Lab Computat Phys, Beijing 100088, Peoples R China.;

Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China.;

Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Peoples R China.;

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正文语种英语
中图分类固体物理学;
关键词
Insulator; Elasticity; Thermodynamic properties;

Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite

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