Transferable pair potentials for CdS and ZnS crystals

Michael Grünwald, Alexey Zayak, Jeffrey B. Neaton, Phillip L. Geissler, Eran Rabani

Research output: Contribution to journalArticlepeer-review

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 [E. Rabani, J. Chem. Phys. 116, 258 (2002)]10.1063/1.1424321, 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.

Original languageEnglish
Article number234111
JournalJournal of Chemical Physics
Volume136
Issue number23
DOIs
StatePublished - 21 Jun 2012

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