中国物理B ›› 2007, Vol. 16 ›› Issue (10): 3046-3051.doi: 10.1088/1009-1963/16/10/038
王艳菊1, 谭嘉进1, 王永亮1, 陈向荣2
Wang Yan-Ju(王艳菊)a), Tan Jia-Jin(谭嘉进)a), Wang Yong-Liang(王永亮)a), and Chen Xiang-Rong(陈向荣)a)b)†
摘要: The lattice parameter, bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0, }c/c0 and the normalized primitive cell volume $V/V0 on pressure $P$, the variation of the thermal expansion coefficient $\alpha $ with pressure $P$ and temperature $T$, as well as the dependences of the heat capacity CV on pressure $P$ and temperature $T$ are obtained systematically.
中图分类号: (Electronic structure (photoemission, etc.))