Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X = O, S, Se, Te)

作者：Yu You; Zhou Jingjing; Han Huilei; Zhang Chuanyu; Cai Tuo; Song Chengqun; Gao Tao^*

来源：Journal of Alloys and Compounds, 2009, 471(1-2): 492-497.

DOI：10.1016/j.jallcom.2008.04.039

• Linear-response approach
• DFPT
• Dielectric properties

We have performed ab initio calculations of the structural, dielectric, and lattice-dynamical properties of the zinc-blende ZnX (X = O, S, Se, Te) using a plane-wave pseudopotential method within the density-functional theory. A linear-response approach to the density-functional theory as implemented in the code ABINIT is used to calculate the Born effective charges, electronic dielectric tensors, phonon frequencies and LO-TO splitting. Compared to the direct approach (or frozen-phonon approach), the linear-response approach has important advantages in that time-consuming supercell calculations are avoided and phonons of arbitrary wave vector can be treated with a cost that is independent of wave vector. The calculated bulk lattice constant values of 4.616 angstrom, 5.392 angstrom, 5.674 angstrom, and 6.226 angstrom for ZnO, ZnS, ZnSe and ZnTe, respectively, were used for phonon calculations. The LO-TO splitting frequencies (in cm(-1)) at the zone-center (Gamma point) are ZnO: LO = 517, TO = 367; ZnS: LO = 333, TO= 267; ZnSe: LO= 245, 205; ZnTe: LO= 188, TO = 161. The computed values are in reasonable agreement with experimental data and other calculations.

• 出版日期2009-3-5
• 单位四川大学