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Electronic, vibrational, and thermodynamic properties of ZnS (zincblende and rocksalt structure) | | M. Cardona
; R. K. Kremer
; R. Lauck
; G. Siegle
; A. Munoz
; A.H. Romero
; A. Schindler
; | | Date: |
26 Nov 2009 | | 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. | | Source: | arXiv, 0911.5022 | | Services: | Forum | Review | PDF | Favorites | |
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