期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 71, 期 10, 页码 1435-1442出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2010.07.007
关键词
Inorganic compounds; Ab initio calculations; Electronic structure
资金
- Estonian Science Foundation [7456, JD69, 6999, 6660]
The optimized crystal structures, band structures, partial and total densities of states (DOS), dielectric functions, refractive indexes and elastic constants for ZnAl2S4 and ZnGa2O4 were calculated using the CASTEP module of Materials Studio package. Pressure effects were modeled by performing these calculations for different values of external hydrostatic pressure up to 50 GPa. Obtained dependencies of the unit cell volume on pressure were fitted by the Murnaghan equation of state, and the relative changes of different chemical bond lengths were approximated by quadratic functions of pressure. Variations of applied pressure were shown to produce considerable re-distribution of the electron densities around ions in both crystals, which is evidenced in different trends for the effective Mulliken charges of the constituting ions and changes of contour plots of the charge densities. The longitudinal and transverse sound velocities and Debye temperatures for both compounds were also estimated using the calculated elastic constants. (C) 2010 Elsevier Ltd. All rights reserved.
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