Ab initio calculations of surface electronic states in indium oxide

David Fuks, Dina Shapiro, Arnold Kiv, Vyacheslav Golovanov, Chung Chiun Liu

研究成果: 雜誌貢獻期刊論文同行評審

7 引文 斯高帕斯(Scopus)

摘要

A slab approach in the framework of ab initio calculations was applied to study surface electronic states in In2O3 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.

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頁(從 - 到)1902-1906
頁數5
期刊International Journal of Quantum Chemistry
111
發行號9
DOIs
出版狀態已出版 - 5 8月 2011

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