Trends in Stability of Perovskite Oxides

被引：98

作者：

Calle-Vallejo, Federico ^{[1
]}

Martinez, Jose I. ^{[1
]}

Garcia-Lastra, Juan M. ^{[1
]}

Mogensen, Mogens ^{[2
]}

Rossmeisl, Jan ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[2] DTU, Risoe Natl Lab Sustainable Energy, Fuel Cells & Solid State Chem Dept, DK-4000 Roskilde, Denmark

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2010年 / 49卷 / 42期

关键词：

density functional calculations; heats of formation; perovskites; thermochemistry; TRANSITION-METALS; CATALYSTS; FERROELECTRICITY;

D O I：

10.1002/anie.201002301

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Trends in formation energies of 41 perovskites AMO3 at 298 K are reproduced by from DFT calculations with the RPBE-GGA functional (see picture; A green, M blue, O red). Moreover, the calculations rationalize systematic trends in their properties, reveal a direct connection between composition and stability in perovskites, and open up a path to ab initio constructions of complete phase diagrams. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：7699 / 7701

页数：3

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