Post-perovskite phase in selected sesquioxides from density-functional calculations

被引：24
作者：
Caracas, Razvan
Cohen, R. E.
机构：
[1] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA
[2] Univ Bayreuth, Bayerisches Geoinst, D-95446 Bayreuth, Germany
来源：
PHYSICAL REVIEW B | 2007年 / 76卷 / 18期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1103/PhysRevB.76.184101
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We search for the existence of the post-perovskite structure in several nonmagnetic M2O3 sesquioxides using density-functional calculations. For each material we consider the corundum, Rh2O3-type II, perovskite, and post-perovskite structures. The perovskite structure is unstable with respect to at least one of the other structures at all pressures for all materials. The post-perovskite structure is stable above 120 GPa in Al2O3, above 344 GPa in Rh2O3, above 136 GPa in Ga2O3, and above 47 GPa in In2O3.
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页数：8
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