Thermodynamic stability and disordering in LacSr1-cMnO3 solid solutions

被引：28

作者：

Fuks, D

Bakaleinikov, L

Kotomin, EA

Felsteiner, J

Gordon, A

Evarestov, RA

Gryaznov, D

Maier, J

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel

[3] Univ Haifa, Dept Math & Phys, IL-36006 Tivon, Israel

[4] AF Ioffe Phys Tech Inst, St Petersburg 194021, Russia

[5] Inst Solid State Phys, LV-1063 Riga, Latvia

[6] Technion, Dept Phys, IL-32000 Haifa, Israel

[7] St Petersburg Univ, Dept Quantum Chem, St Petersburg 198504, Russia

来源：

SOLID STATE IONICS | 2006年 / 177卷 / 3-4期

关键词：

ab initio calculations; LacSr(1-c)MnO3; thermodynamic stability; effective mixing interatomic potential; concentration wave theory; internal formation energy;

D O I：

10.1016/j.ssi.2005.10.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Two different types of ab initio electronic and atomic structure calculations for ordered solid solutions are combined with solid solution thermodynamics in a study of the Sr-doped LaMnO3. Unlike Ba in the isostructural (Sr,Ba)TiO3, Sr aggregation in the LaMnO3 matrix potentially leading to decomposition into heterogeneous mixture of LaMnO3 and SrMnO3 phases is energetically unfavorable. We demonstrate that for a particular solid solution with 12.5% Sr the order-disorder transition occurs only at very high temperatures otherwise Sr is supposed to be periodically distributed in the LaMnO3 matrix. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：217 / 222

页数：6

共 35 条

[1] DETERMINATION OF STOICHIOMETRY IN LANTHANUM STRONTIUM MANGANATES(III)(IV) BY WET CHEMICAL METHODS [J].