Ab Initio Calculations of Surface Electronic States in Indium Oxide

作者：Fuks David; Shapiro Dina; Kiv Arnold^*; Golovanov Vyacheslav; Liu Chung Chiun

来源：International Journal of Quantum Chemistry, 2011, 111(9): 1902-1906.

DOI：10.1002/qua.22487

• Slab approach
• surface states
• In(2)O(3)

A slab approach in the framework of ab initio calculations was applied to study surface electronic states in In(2)O(3) crystal. Density functional theory (DFT) calculations were carried out employing the WIEN 2k code and using the full potential method with Augmented Plane Waves + local orbitals (APW+lo) formalism. Total and partial DOS (Density of States) were calculated for In and O atoms in two upper (110) surface layers. Comparison of total and partial DOS allowed determining a contribution of electronic states of different In and O surface atoms into formation of surface electronic spectra and corresponding chemical bonds. A dominant ionic character of chemical bonds in In2O3 is found. Calculations were performed for three slab models with different geometry parameters. It was shown that an optimal ratio between the whole vertical size of a supercell and the vertical size of atomic cluster has to be chosen. The size of vacuum region in the slab model influences significantly on the reliability of calculated characteristics of the surface electronic structure.

• 出版日期2011-8-5