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.

引用

页数：8

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