Prediction of the phase transition from ferromagnetic perovskite to non-magnetic post-perovskite in SrRuO3: A first-principles study

被引：6

作者：

Cai, Yongmao ^{[2
]}

Wei, Yingjin ^{[1
]}

Ming, Xing ^{[1
,3
]}

Du, Fei ^{[1
]}

Meng, Xing ^{[1
]}

Wang, Chunzhong ^{[1
]}

Chen, Gang ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China

[3] Huazhong Normal Univ, Coll Phys Sci & Technol, Huanggang 438000, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2011年 / 151卷 / 10期

基金：

中国博士后科学基金;

关键词：

SrRuO3; High pressure; Phase transition; Density functional theory; ELECTRONIC-STRUCTURE; TRANSPORT-PROPERTIES; HIGH-PRESSURE; OXIDES; SR1-XCAXRUO3; BEHAVIOR;

D O I：

10.1016/j.ssc.2011.02.031

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The phase transition in the perovskite (Pv) SrRuO3 under pressure has been studied by using first-principles calculations based on density functional theory. The post-perovskite (Ppv) phase transition of SrRuO3 will take place under hydrostatic pressure of about 40 GPa. The stability of Ppv-SrRuO3 is justified by the enthalpy calculations, and this phase transition accompanies volume disconnection and magnetic moment collapses. The crystallographic data and the electronic structure of Ppv-SrRuO3 are also predicted. The crystal structure of Ppv-SrRuO3 is similar to that of Ppv-CaRuO3. A non-magnetic ground state is found in Ppv-SrRuO3. The strong hybridization of Ru and O is evident in the electronic structures of both phases. We expect that these results will help further understanding of SrRuO3 under high pressure. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：798 / 801

页数：4

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