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Ab initio calculations of surface electronic states in indium oxide
Author(s) -
Fuks David,
Shapiro Dina,
Kiv Arnold,
Golovanov Vyacheslav,
Liu ChungChiun
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22487
Subject(s) - electronic structure , ab initio , chemistry , ionic bonding , density functional theory , supercell , molecular physics , ab initio quantum chemistry methods , atomic orbital , atomic physics , computational chemistry , physics , ion , molecule , quantum mechanics , thunderstorm , organic chemistry , meteorology , electron
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 In 2 O 3 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011