First principle calculations for pressure induced structural phase transitions of Fe doped in SrMnO3

被引：0
|
作者：
Luo, Benhua [1 ]
Wang, Xueye [1 ]
Zhang, Yu [1 ]
Xia, Yong [1 ]
机构：
[1] Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan, Hunan 411105, China
来源：
Computational Materials Science | 2012年 / 55卷
关键词：
Antiferromagnetic ground state - Cooperative jahn-teller distortions - First principle calculations - First principles - Generalized gradient approximations - Structural phase stability - Structural phase transition - Structural transitions;
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页码：199 / 204
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