First-principles calculations of structural and thermodynamic properties of BeB2 compound

• 来源期刊: 中国物理（英文版）
• 关键词: local density approximation thermodynamic properties BeB2
• 年，卷（期）: 2007,（10）
• 页码范围: 3046-3051
• 页数: 6页
• 语种: 英文

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/a0, c/c0 and the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α 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.