Modification of electronic structure due to phase transition in perovskite-type oxide, SrZrO3

被引：0
|
作者：
Yoshino, M [1 ]
Yukawa, H [1 ]
Morinaga, M [1 ]
机构：
[1] Nagoya Univ, Grad Sch Engn, Dept Mat Sci & Engn, Chikusa Ku, Nagoya, Aichi 4648603, Japan
来源：
JAPAN INSTITUTE OF METALS, PROCEEDINGS, VOL 12, (JIMIC-3), PTS 1 AND 2: SOLID - SOLID PHASE TRANSFORMATIONS | 1999年
关键词：
perovskite-type oxide; molecular orbital method; electronic structure; SrZrO3;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structures are simulated for a perovskite-type oxide, SrZrO3, with four polymorphous phases, using the DV-X alpha molecular orbital method. It is found that a series of phase transitions gradually occurs so as to retain not only the Zr-O bond strength, but also the Sr-O bond strength, by the rotation of ZrO6 octahedra and the attendant accomodation to the Zr-O and the Sr-O interionic distances. The occurrence of such smart phase transitions is probably characteristic of the perovskite-type oxide.
引用
收藏
页码：645 / 648
页数：4
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