Zinc oxide: A case study in contemporary computational solid state chemistry

J Comput Chem. 2008 Oct;29(13):2234-49. doi: 10.1002/jcc.21051.

Abstract

Computational techniques have been applied to study a broad range of chemical and physical properties of zinc oxide. Both interatomic-potential and density functional theory methods are used to investigate structural, thermodynamic, surface, and defect properties. We survey the structures and energies of nano-particulate zinc oxide.