Electronic structure of nanograin barium titanate ceramics
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;
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.
出版日期: 2007-09-05
引用本文:
. Electronic structure of nanograin barium titanate ceramics[J]. Frontiers of Materials Science in China, 2007, 1(3): 316-318.
DENG Xiangyun, LI Dejun, WANG Xiaohui, LI Longtu. Electronic structure of nanograin barium titanate ceramics. Front. Mater. Sci., 2007, 1(3): 316-318.
