First-Principles Calculations for Pressure-Induced Structural Transition of Sr2CuO3

被引：2

作者：

Kodera, Mitsuru ^{[1
]}

Oguchi, Tamio ^{[1
,2
]}

机构：

[1] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

[2] Japan Sci & Technol Agcy, Core Res Evolut Sci & Technol, Chiyoda Ku, Tokyo 1020075, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 09期

关键词：

pressure-induced structural transition; first-principles calculations; Sr2CuO3; ionic interaction; electronic structure; ELECTRONIC BAND-STRUCTURE; CHAIN CUPRATE SR2CUO3; PLANE-WAVE METHOD; MAGNETIC-SUSCEPTIBILITY; TRANSPORT; SRCUO2;

D O I：

10.1143/JPSJ.81.094701

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the pressure-induced structural transition of Sr2CuO3 using first-principles calculations. A structural transition with the space-group change from Immm to Ammm is found around 34 GPa, which is in good agreement with experiment (30 GPa). It is concluded that a change in the coordination number of Sr ion in Sr2CuO3 with Ammm plays a crucial role on determining the relative stability when pressure is applied.

引用

页数：4

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