期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 107, 期 14, 页码 2956-2985出版社
WILEY
DOI: 10.1002/qua.21483
关键词
ab initio periodic calculations; binary and ternary metal oxides; bulk; bare substrate surfaces; metal/oxide interfaces; neutral F centers (oxygen vacancies); point defect formation and migration; electronic properties of defective metal oxides
We present a survey of recent first principles simulations of the neutral oxygen vacancies (F centers) existing as native or radiation-induced point defects in various crystalline metal oxides in different forms (bulk, bare substrate surface, and on the interface with metal adsorbates). We mainly consider periodic models in calculations of point defects using the metal oxide supercell or cyclic clusters. We compare different formalisms of first principles calculations, mostly the Density Functional Theory (DFT) as implemented in the framework of either localized basis set of atomic orbitals or delocalized basis sets of plane waves. We analyze in detail the structural and electronic properties of F centers in binary oxides of light metals (MgO and Al2O3), and ternary metal oxides (SrTiO3, BaTiO3, PbTiO3,, KNbO3, and PbZrO3 perovskites). When available, we compare results of ab initio periodic defect calculations with experimental data, results of the first principles cluster calculations (both embedded and molecular) as well as with semi-empirical calculations. (C) 2007 Wiley Periodicals, Inc.
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