Electronic structure of nanograin barium titanate ceramics

被引：2
|
作者：
Deng X. [1 ]
Wang X. [2 ]
Li D. [1 ]
Li L. [2 ]
机构：
[1] College of Physics and Electronic Information, Tianjin Normal University
[2] State Key Lab of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University
来源：
Frontiers of Materials Science in China | 2007年 / 1卷 / 3期
关键词：
Electronic structure; First-principles calculation; Nanocrystalline BaTiO[!sub]3[!/sub] ceramics;
D O I：
10.1007/s11706-007-0058-1
中图分类号：
学科分类号：
摘要：
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. © 2007 Higher Education Press and Springer-Verlag.
引用
收藏
页码：316 / 318
页数：2
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