## 摘要

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.

原文 | ???core.languages.en_GB??? |
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頁（從 - 到） | 1902-1906 |

頁數 | 5 |

期刊 | International Journal of Quantum Chemistry |

卷 | 111 |

發行號 | 9 |

DOIs | |

出版狀態 | 已出版 - 5 8月 2011 |