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arXiv · 1201.2992

Transferable Pair Potentials for CdS and ZnS Crystals

Michael Grünwald·Phillip L. Geissler·Eran Rabani
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Abstract

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 [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.

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Michael Grünwald, Phillip L. Geissler, Eran Rabani. 2012-01-14. Transferable Pair Potentials for CdS and ZnS Crystals. https://doi.org/10.1063/1.4729468

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