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- W2008779714 abstract "In order to clarify thermodynamic relationships of the various phases of KNbO 3 , enthalpies of formation for cubic ( P m 3 m ), tetragonal ( P 4 m m ), orthorhombic ( B m m 2) and rhombohedral ( R 3 m ) phases of KNbO 3 were calculated using a plane-wave pseudopotential method within a density functional formalism. The KNbO 3 phase with the lowest symmetry was found to have the lowest enthalpy of formation. Moreover, we quantitatively evaluated the formation energies of neutral vacancies in KNbO 3 as functions of the atomic chemical potentials of the constituent elements by the use of the same procedure. Relaxation of the first- and the second-neighbor atoms around the vacancy was considered in a 40-atom supercell. The formation energy of a K vacancy was found to be the lowest under an oxidizing atmosphere and that of an O vacancy was found to be the lowest under a reducing atmosphere. The formation energy of a Nb vacancy was the highest under both oxygen-rich and -poor conditions. These results are in agreement with the empirical rule that B site defects in perovskite-type oxide do not exist. These results are discussed on the basis of the band structure of KNbO 3 ." @default.
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- W2008779714 date "2005-11-01" @default.
- W2008779714 modified "2023-09-23" @default.
- W2008779714 title "Evaluations of Phases and Vacancy Formation Energies in KNbO<sub>3</sub> by First-Principles Calculation" @default.
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- W2008779714 doi "https://doi.org/10.1143/jjap.44.8048" @default.
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