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

共 50 条

[31] The high-pressure phase of alumina and implications for Earth's D" layer
Oganov, AR
Ono, S
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (31) : 10828 - 10831
[32] Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer
Oganov, AR
Ono, S
[J]. NATURE, 2004, 430 (6998) : 445 - 448
[33] In situ X-ray observation of phase transformation in Fe2O3 at high pressures and high temperatures
Ono, S
Ohishi, Y
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2005, 66 (10) : 1714 - 1720
[34] Placzek G., 1934, HDB RADIOLOGIE, V6, P208
[35] THE STRUCTURAL INTERRELATIONSHIP BETWEEN THE 3 POLYMORPHS OF RH2O3 AND RH2S3, RH2SE3, AND IR2S3
POEPPELMEIER, KR
NEWSAM, JM
BROWN, JM
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1985, 60 (01) : 68 - 73
[36] First-order Raman spectra of AB′1/2B′′1/2O3 double perovskites -: art. no. 214307
Prosandeev, SA
Waghmare, U
Levin, I
Maslar, J
[J]. PHYSICAL REVIEW B, 2005, 71 (21)
[37] POLYMORPHISM OF GA2O3 AND THE SYSTEM GA2O3-H2O
ROY, R
HILL, VG
OSBORN, EF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1952, 74 (03) : 719 - 722
[38] High-pressure phase transition in Mn2O3:: Application for the crystal structure and preferred orientation of the CaIrO3 type
Santillan, Javier
Shim, Sang-Heon
Shen, Guoyin
Prakapenka, Vitali B.
[J]. GEOPHYSICAL RESEARCH LETTERS, 2006, 33 (15)
[39] Shannon R.D., 1970, J SOLID STATE CHEM, V2, P134, DOI DOI 10.1016/0022-4596(70)90041-1
[40] Raman spectroscopy of perovskite and post-perovskite phases of MgGeO3 to 123 GPa
Shim, Sang-Heon
Kubo, Atsushi
Duffy, Thomas S.
[J]. EARTH AND PLANETARY SCIENCE LETTERS, 2007, 260 (1-2) : 166 - 178

← 1 2 3 4 5 →