Open AccessCALCULATION OF THE ATOMIC GEOMETRIES AND ELECTRONIC PROPERTIES OF ZnS (110) SURFACE
Author(s) -
Xhen San-Guo,
Yu Jia,
Bo Ma,
Fan Xi-Qing
Publication year - 1998
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.47.1879
Subject(s) - materials science , surface (topology) , electronic structure , diffraction , energy minimization , relaxation (psychology) , scattering , lattice (music) , atomic physics , molecular physics , condensed matter physics , optics , physics , computational chemistry , chemistry , geometry , psychology , social psychology , mathematics , acoustics
The total-energy minimization method is applied to the determination of the surface structure of the ZnS(110) surface. The predicted surface atomic geometry agrees well with that obtained from elastic low-energy electron diffraction intensity analysis. The electronic structure of ZnS(110) surface has been studied by using the method of Green's function scattering theory. Our results are eonsis-tent with the first principle calculations, and the influence of lattice relaxation on surface electronic properties are discussed.