Electronic structure of nanograin barium titanate ceramics

来源 :中国高等学校学术文摘·材料科学 | 被引量 : 0次 | 上传用户:ie286
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The density of states and band structure of 20 nm barium titanate(BaTiO3,BT)ceramics are investigated by first-principles calculation.The full potential linearized augmented plane wave(FLAPW)method is used and the exchange correlation effects are treated by the generalized gradient approximation(GGA).The results show that there is substantial hybridization between the Ti 3d and O 2p states in 20 nm BT ceramics and the interaction between barium and oxygen is typically ionic.
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