Electronic, vibrational, and thermodynamic properties of ZnS (zincblende and rocksalt structure)

Abstract

We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures, performed using both LDA and GGA exchange- correlation functionals. We have compared the lattice dynamics obtained in this manner with experimental data and have calculated the one-phonon and two-phonon densities of states. We have also calculated mode Grueneisen parameters at a number of high symmetry points of the Brillouin zone. The electronic part of our calculations has been used to investigate the effect of the 3d core electrons of zinc on the spin-orbit splitting of the top valence bands. The effect of these core electrons on the band structure of the rock salt modification of ZnS is also discussed.

33pages, 16 Figures, submitted to Phys. Rev. B

References in corpus (4)

• Calculated spin-orbit splitting of all diamond-like and zinc-blende semiconductors: Effects of p1/2 local orbitals and chemical trends
• Heat capacity of $\alpha$-GaN: Isotope Effects
• Lattice Properties of PbX (X = S, Se, Te): Experimental Studies and ab initio Calculations Including Spin-Orbit Effects
• Heat Capacity of PbS: Isotope Effects

Cited by in corpus (4)

• Pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe from first principle calculation
• Electronic and phononic properties of cinnabar: ab initio calculations and some experimental results
• Vibrational and Thermal Properties of ZnX (X=Se, Te): Density Functional Theory (LDA and GGA) versus Experiment
• Electronic and phononic properties of the chalcopyrite CuGaS2