Electronic structure and properties of aurivillius phases
Electronic structure and properties of aurivillius phases
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DOI：
10.1007/bf02578593
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发表时间：
1996-05
影响因子：
0.8
通讯作者：
N. Medvedeva;V. Gubanov
中科院分区：
文献类型：
--
作者：
N. Medvedeva;V. Gubanov
采用从头算LMTO-ASA方法计算了通式Bi2O2[An−1BnO3n+1]的Aurivillius相族化合物的电子结构，其中n为钙钛矿层数。对于B=Nb, Ti；A=Ca, Sr, Ba, Bi, n= 1,2，研究了钙钛矿单元数和A、B阳离子种类对电子结构和性能的影响。考虑了bi2o2层和金属-氧平面空位形成的影响。解释了bi2nbo6的不稳定性，并找到了氟取代氧的有利位置。考虑了这些化合物具有超导性的可能性。
The electronic structure of compounds from the family of Aurivillius phases of the general formula Bi2O2[An−1BnO3n+1], where n is the number of perovskite layers, was calculated by the ab initio LMTO-ASA method. For compounds with B=Nb, Ti; A=Ca, Sr, Ba, Bi, and n=1, 2, variations of the electronic structure and properties depending on the number of perovskite units and on the varieties of A and B cations were studied. Effects of vacancy formation in the Bi2O2layers and metal-oxygen planes are considered. The instability of Bi2NbO6is explained, and favorable positions for oxygen replacement by fluorine are found. The possibility of superconductivity in these compounds is considered.