Electronic properties of ferroelectric SrBi2Ta2O9, SrBi2Nb2O9, and PbBi2Nb2O9 with optimized structures
Electronic properties of ferroelectric SrBi2Ta2O9, SrBi2Nb2O9, and PbBi2Nb2O9 with optimized structures
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DOI：
10.1063/1.1474607
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发表时间：
2002-04-22
影响因子：
4
通讯作者：
Miura, K
中科院分区：
文献类型：
--
作者：
Miura, K
采用第一性原理计算方法对SrBi_2Ta_2O_9（SBT）、SrBi_2Nb_2O_9（SBN）和PbBi_2Nb_2O_9（PBN）铁电体的电子性质进行了研究。在优化的SBT中，Ta在TaO6八面体中的位移较小，而Nb在NbO6八面体中的位移较大。而在优化的PBN中，由于Pb6s和O2p的杂化，NbO6八面体的位移比SBN中的大。(C)2002年美国物理学会。
Electronic properties of ferroelectric SrBi2Ta2O9 (SBT) SrBi2Nb2O9 (SBN) and PbBi2Nb2O9 (PBN) have been investigated using a first-principles calculational method with optimized structures. In optimized SBT, the displacement of Ta in TaO6 octahedra is small, while the displacement of Nb in NbO6 octahedra is larger in optimized SBN. In optimized PBN, on the other hand, due to the hybridization between Pb 6s and O 2p, the displacement of NbO6 octahedra is larger than that in SBN. (C) 2002 American Institute of Physics.