The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculat...The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the pubfished experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal opticaltransverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX （X= S, Se, Te） are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX （X= S, Se, Te） and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat Cv. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11374217
文摘The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the pubfished experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal opticaltransverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX （X= S, Se, Te） are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX （X= S, Se, Te） and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat Cv. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R.
