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

页码：645 / 648

页数：4

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