Electronic structure of nanograin barium titanate ceramics

doi:10.1007/s11706-007-0058-1

Front. Mater. Sci.

2007, Vol. 1

Issue (3) : 316-318 https://doi.org/10.1007/s11706-007-0058-1

Electronic structure of nanograin barium titanate ceramics

DENG Xiangyun¹, LI Dejun¹, WANG Xiaohui², LI Longtu²

1.College of Physics and Electronic Information, Tianjin Normal University, Tianjin 300387, China; 2.State Key Lab of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;

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Abstract 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.

Issue Date: 05 September 2007

Cite this article:

WANG Xiaohui,DENG Xiangyun,LI Dejun, et al. Electronic structure of nanograin barium titanate ceramics[J]. Front. Mater. Sci., 2007, 1(3): 316-318.

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https://academic.hep.com.cn/foms/EN/10.1007/s11706-007-0058-1
https://academic.hep.com.cn/foms/EN/Y2007/V1/I3/316

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