Lattice Dynamics Study of Magnesium Chalcogenides

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.