Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4729468
Keywords
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Funding
- Austrian Science Fund (FWF) [J3106-N16]
- FP7 Marie Curie IOF project HJSC
- Miller Institute for Basic Research in Science at UC Berkeley
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- Austrian Science Fund (FWF) [J3106] Funding Source: Austrian Science Fund (FWF)
- Austrian Science Fund (FWF) [J 3106] Funding Source: researchfish
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A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [E. Rabani, J. Chem. Phys. 116, 258 (2002)], can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729468]
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