A first-principles study on the structural, lattice dynamical and thermodynamic properties of beryllium chalcogenides

作者：Zhang Xudong^*; Ying Caihong; Shi Guimei; Li Zhijie

来源：Physica B: Condensed Matter , 2011, 406(24): 4666-4670.

DOI：10.1016/j.physb.2011.09.056

• First-principles calculations
• Beryllium chalcogenides
• Lattice dynamics
• Thermodynamic properties

First-principles calculations, which are based on the plane-wave pseudopotential approach to the density functional theory and the 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 beryllium chalcogenides: BeS, BeSe and BeTe. The results of ground-state parameters and phonon dispersion are compared and contrasted with the experimental and theoretical data of previous literature. The phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy and free energy of the B3 phase beryllium chalcogenides.

• 出版日期2011-12-15
• 单位沈阳工业大学