Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite

✍ Scribed by Zi-Jiang Liu; Su-Qing Duan; Jun Yan; Xiao-Wei Sun; Cai-Rong Zhang; Yan-Dong Chu

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 435 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2010.02.023

✦ Synopsis

The first principles study of the physical properties of tetragonal CaSiO 3 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 CaSiO 3 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 Grüneisen parameter are also obtained in the present work.