Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations

被引：43
作者：
Yamada, Ikuya [1 ]
Takamatsu, Akihiko [2 ]
Ikeno, Hidekazu [2 ]
机构：
[1] Osaka Prefecture Univ, Grad Sch Engn, Dept Mat Sci, Sakai, Osaka, Japan
[2] Osaka Prefecture Univ, Org Res Promot, Res Ctr 21st Century, NanoSquare Res Inst, Sakai, Osaka, Japan
来源：
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS | 2018年 / 19卷 / 01期
基金：
日本学术振兴会;
关键词：
Bond valence sum; global instability index; DFT calculation; INITIO MOLECULAR-DYNAMICS; INTERSITE CHARGE-TRANSFER; TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURE; RNIO3; R; A-SITE; TRANSITIONS; 1ST-PRINCIPLES; EU; SM;
D O I：
10.1080/14686996.2018.1430449
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO(3)-type perovskite oxides and rationalize their relationship, proposing that the criteria for empirically unstable structures (GII > 0.2 valence unit) correspond to the difference in total energy of 50-200meV per formula unit.
引用
收藏
页码：101 / 107
页数：7
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