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- W2355145791 abstract "Based on the density functional theory(DFT) of first-principles,the characters of perovskite-type oxides BaFeO3,BaCoO3 and BaNbO3,such as crystal lattices,electronic structures and the formation energies of oxygen vacancies,were investigated with theoretical chemistry calculations.The equilibrium lattice constants of optimized structures agree well with the experimental literature values.According to the lattice energies and oxygen-vacancy formation energies from DFT calculations,the trend of crystal stability is BaCoO3BaFeO3BaNbO3.For the system containing many kinds of elements in position B,experimentally the pure phase material was obtained after 10 h sintering in 1130 ℃ and analyzed the equilibrium lattice constant.Theoretically based on the structure of BaCoO3 the perovskite-type structure of BaCo0.5Fe0.25Nb0.25O3 was constructed and optimized with first-principles calculations,the calculated equilibrium lattice constant 0.307 nm agree well with the experimental date 0.407 nm;by analyzing the crystal density of states(DOS) confirmed that it is electronic conductor;the formation energies of oxygen-vacancy between two position B ions were also analyzed,the calculated data indicated that the formation energies next to the Co ions are relatively low,about 0.5-0.6 eV." @default.
- W2355145791 created "2016-06-24" @default.
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- W2355145791 date "2012-01-01" @default.
- W2355145791 modified "2023-10-18" @default.
- W2355145791 title "First-principles Study on Electronic Structures and Oxygen Vacancy Energies of Perovskite-type Oxides BaBO_(3-δ) (B=Fe、Co、Nb)" @default.
- W2355145791 hasPublicationYear "2012" @default.
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