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

[11] Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].

Gonze, X ;

Lee, C .

PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368

[12] First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. [J].

Gonze, X .

PHYSICAL REVIEW B, 1997, 55 (16) :10337-10354

[13] First-principle studies of the lattice dynamics of crystals, and related properties [J].

Gonze, X ;

Rignanese, GM ;

Caracas, R .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :458-472

[14] A brief introduction to the ABINIT software package [J].

Gonze, X ;

Rignanese, GM ;

Verstraete, M ;

Beuken, JM ;

Pouillon, Y ;

Caracas, R ;

Jollet, F ;

Torrent, M ;

Zerah, G ;

Mikami, M ;

Ghosez, P ;

Veithen, M ;

Raty, JY ;

Olevano, V ;

Bruneval, F ;

Reining, L ;

Godby, R ;

Onida, G ;

Hamann, DR ;

Allan, DC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :558-562

[15] First-principles computation of material properties: the ABINIT software project [J].

Gonze, X ;

Beuken, JM ;

Caracas, R ;

Detraux, F ;

Fuchs, M ;

Rignanese, GM ;

Sindic, L ;

Verstraete, M ;

Zerah, G ;

Jollet, F ;

Torrent, M ;

Roy, A ;

Mikami, M ;

Ghosez, P ;

Raty, JY ;

Allan, DC .

COMPUTATIONAL MATERIALS SCIENCE, 2002, 25 (03) :478-492

[16]

Hamaguchi H.-O., 1985, ADV INFRARED RAMAN S, V12, P273

[17]

Hayes W., 1978, SCATTERING LIGHT CRY, P113

[18] Stability and equation of state of MgGeO3 post-perovskite phase [J].

Hirose, K ;

Kawamura, K ;

Ohishi, Y ;

Tateno, S ;

Sata, N .

AMERICAN MINERALOGIST, 2005, 90 (01) :262-265

[19] Clapeyron slope of the post-perovskite phase transition in CaIrO3 -: art. no. L13313 [J].

Hirose, K ;

Fujita, Y .

GEOPHYSICAL RESEARCH LETTERS, 2005, 32 (13) :1-4

[20] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

← 1 2 3 4 5 →