Calculated atomic structures of ZnS, ZnSe and ZnTe (110) surfaces

Abstract In this paper we describe a systematic study of the atomic geometry of ZnS,ZnSe and ZnTe (110) surfaces. We analyse the trend for the equilibrium atomic structures in connection with the ionicity of the materials. We report calculations which are based on the density-functional theory (DFT), the local-density aproximation (LDA) for the exchange-correlation and the self-consistent ab-initio pseudopotencial approach.