Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Abstract

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