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• W2094408170 startingPage "1427" @default.
• W2094408170 abstract "The evolution of electronic properties for the series of perovskite compounds BaTiO3, KNbO3 and KTaO3 is investigated through the SCF-MS-X alpha method applied to TiO68-, NbO67- and TaO67- octahedral clusters. Local densities of states of d and p character are derived from X alpha ground states eigenvalues and compared with band energy results. Theoretical densities of states obtained when introducing photoionisation cross section effects are discussed in regard to XPS O 2p valence bands. Ionisation energies and optical transitions are calculated using the transition-state model and compared with XPS binding energies and experimental optical data, respectively. The spatial distributions of the molecular orbital and the characteristics of covalency deduced from a population analysis show slight variations along the series." @default.
• W2094408170 created "2016-06-24" @default.
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• W2094408170 date "1980-03-20" @default.
• W2094408170 modified "2023-09-26" @default.
• W2094408170 title "Molecular orbital studies of ABO₃perovskites by the SCF-MS-Xα method: local densities of states, chemical bonding and optical transitions" @default.
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• W2094408170 doi "https://doi.org/10.1088/0022-3719/13/8/013" @default.
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