Quantum-mechanical modeling of the high-pressure state equations of ZnO and ZnS
Document Type
Article
Publication Date
1-1-1993
Abstract
Equations of state (EOS) for the high-pressure phases of ZnO and ZnS have been determined by carrying out ab initio perturbed-ion calculations. The results are used to examine different empirical EOS formalisms proposed for experimental P-V data. The generalized Vinet EOS is shown to be highly sensitive to the uncertainties in experimental data, thus providing a poor extrapolation for the properties at zero pressure. Contrarily, the modified Birch-Murnaghan EOS predicts zero-pressure properties that agree with ab initio calculations. © 1993 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Recio, J.,
Pandey, R.,
&
Luaña, V.
(1993).
Quantum-mechanical modeling of the high-pressure state equations of ZnO and ZnS.
Physical Review B,
47(6), 3401-3403.
http://doi.org/10.1103/PhysRevB.47.3401
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10019