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- W2074854578 abstract "We have developed a tight-binding electronic structure framework, which includes explicit treatment of Coulombic interactions (with ion-size effects), charge transfer effects and an overlap matrix, and has total energy capabilities. This method is applied to the study of structural phase transitions in ferroelectric oxides, with emphasis on KNbO3, and, to a lesser degree, on KTaO3. In this framework the energy is composed of four parts; 1) a sum over the band energies, 2) ion-ion interaction, 3) an electron-electron double counting term, and 4) Coulombic interactions with ion size effects for near neighbors and point ion interactions for the rest. The self-energies are assumed to be different from the atomic term values due to charge transfer effects. The off site Hamiltonian matrix elements include interactions up to 3rd near-neighbors. The overlap matrix was taken to be proportional to the Hamiltonian matrix. The electrostatic interactions were calculated using the Ewald method, where for near-neighbors..." @default.
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- W2074854578 date "1995-02-01" @default.
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- W2074854578 title "A new tight binding total energy method for ferroelectric oxides" @default.
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- W2074854578 doi "https://doi.org/10.1080/00150199508221844" @default.
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