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Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite
Wu X(巫翔); Wu ZY(吴自玉); Wu, X; Qin, S; Wu, ZY
2006
发表期刊JOURNAL OF PHYSICS-CONDENSED MATTER
卷号18期号:16页码:3907-3916
通讯作者Chinese Acad Sci, Beijing Synchroton Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China ; Peking Univ, Dept Geol, Beijing 100871, Peoples R China
摘要An investigation into the high-pressure behaviour of YAlO3 perovskite was conducted using first-principles calculations based on density functional theory within the generalized gradient approximation. Five candidate phases were considered, Pbnm, Cmcm, 14/mcm, P4/mbm and Pm3m respectively. Our results demonstrate a phase transition of YAlO3 from Pbnm to 14/mcm at 80 GPa and 0 K, and no tendency to the cubic phase or the post-perovskite phase in our pressure range. This high-pressure behaviour of YAlO3 is similar to that of CaSiO3. The pressure dependence of the distortion of AlO6 octahedra is described by the octahedral tilting and rotation angles, the tolerance factor, the polyhedral volume ratio and the valence charge density. We also summarize the relations between tolerance factor, bulk modulus and radius of the A-site in Pbnm-AAlO(3) systems.
文章类型Article
学科领域Physics
DOI10.1088/0953-8984/18/16/001
研究领域[WOS]Physics
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语种英语
WOS类目Physics, Condensed Matter
WOS记录号WOS:000237749000009
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/239950
专题多学科研究中心
作者单位中国科学院高能物理研究所
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Wu X,Wu ZY,Wu, X,et al. Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2006,18(16):3907-3916.
APA 巫翔,吴自玉,Wu, X,Qin, S,&Wu, ZY.(2006).Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite.JOURNAL OF PHYSICS-CONDENSED MATTER,18(16),3907-3916.
MLA 巫翔,et al."Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite".JOURNAL OF PHYSICS-CONDENSED MATTER 18.16(2006):3907-3916.
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