Ab initio calculations of surface electronic states in indium oxide

摘要: A slab approach in the framework of ab initio calculations was applied to study surface electronic states In2O3 crystal. Density functional theory (DFT) were carried out employing WIEN 2k code and using full potential method with Augmented Plane Waves + local orbitals (APW+lo) formalism. Total partial DOS (Density States) calculated for In O atoms two upper (110) layers. Comparison total allowed determining a contribution different into formation spectra corresponding chemical bonds. dominant ionic character bonds is found. Calculations performed three models geometry parameters. It shown that an optimal ratio between whole vertical size supercell atomic cluster has be chosen. The vacuum region model influences significantly on reliability characteristics structure. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011