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

[1] Effect of Al on the sharpness of the MgSiO3 perovskite to post-perovskite phase transition -: art. no. L14303
Akber-Knutson, S
Steinle-Neumann, G
Asimow, PD
[J]. GEOPHYSICAL RESEARCH LETTERS, 2005, 32 (14) : 1 - 4
[2] Phonons and related crystal properties from density-functional perturbation theory
Baroni, S
de Gironcoli, S
Dal Corso, A
Giannozzi, P
[J]. REVIEWS OF MODERN PHYSICS, 2001, 73 (02) : 515 - 562
[3] CRYSTAL-STRUCTURE OF HIGH-TEMPERATURE, LOW-PRESSURE FORM OF RH2O3
BIESTERBOS, JW
HORNSTRA, J
[J]. JOURNAL OF THE LESS-COMMON METALS, 1973, 30 (01): : 121 - 125
[4] Effect of chemistry on the stability and elasticity of the perovskite and post-perovskite phases in the MgSiO3-FeSiO3-Al2O3 system and implications for the lowermost mantle -: art. no. L16310
Caracas, R
Cohen, RE
[J]. GEOPHYSICAL RESEARCH LETTERS, 2005, 32 (16) : 1 - 4
[5] Prediction of a new phase transition in Al2O3 at high pressures -: art. no. L06303
Caracas, R
Cohen, RE
[J]. GEOPHYSICAL RESEARCH LETTERS, 2005, 32 (06) : 1 - 4
[6] Caracas R, 2006, GEOPHYS RES LETT, V33, DOI [10.1029/2006GL025736, 10.1029/2006GL02573]
[7] First-principles study of high-pressure alumina polymorphs
Duan, WH
Wentzcovitch, RM
Thomson, KT
[J]. PHYSICAL REVIEW B, 1998, 57 (17): : 10363 - 10369
[8] Ambient pressure synthesis of corundum-type In2O3
Epifani, M
Siciliano, P
Gurlo, A
Barsan, N
Weimar, U
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (13) : 4078 - 4079
[9] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Fuchs, M
Scheffler, M
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1999, 119 (01) : 67 - 98
[10] CLASSIFICATION OF TILTED OCTAHEDRA IN PEROVSKITES
GLAZER, AM
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1972, B 28 (NOV15): : 3384 - &

← 1 2 3 4 5 →