Lattice Dynamics Study of Magnesium Chalcogenides
作者： Xu-Dong Zhang , Zhi-Jie Li , Gui-Mei Shi
DOI: 10.1088/0253-6102/57/2/22
关键词:
摘要: First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within local approximation, have been performed investigate structural, lattice dynamical and thermodynamic properties of zinc blende (B3) structure magnesium chalcogenides: MgS, MgSe MgTe. The results ground state parameters phonon dispersion compared agree well with experimental data available other calculations. We obtain change Born effective charge LO-TO splitting under hydrostatic pressure. Finally, by calculations frequencies, some such as entropy, heat capacity, internal energy, free energy also successfully obtained.
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