Lattice Dynamics Study of Magnesium Chalcogenides

• 作者: 史桂梅 张旭东 李志杰
• 来源期刊: 理论物理通讯：英文版
• 学科: 工学
• 关键词: 晶格动力学 硫族化合物 第一原理计算 热力学性质 闪锌矿结构 局域密度近似 镁 微扰理论
• 年，卷（期）: 2012,（2）
• 页码范围: 295-300
• 页数: 6页
• 分类号: O733.1|TQ125.1
• 语种: 英文

摘要

First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende （B3） structure magnesium chalcogenides： MgS, MgSe and MgTe. The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations. We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the entropy, heat capacity, internal energy, and free energy are also successfully obtained.