Thermodynamic stability and disordering in LacSr 1-cMnO3 solid solutions

D. Fuks, L. Bakaleinikov, E. A. Kotomin, J. Felsteiner, A. Gordon, R. A. Evarestov, D. Gryaznov, J. Maier

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)217-222
Number of pages6
JournalSolid State Ionics
Volume177
Issue number3-4
DOIs
StatePublished - 31 Jan 2006

Keywords

  • Concentration wave theory
  • Effective mixing interatomic potential
  • Internal formation energy
  • LaSrMnO
  • Thermodynamic stability
  • ab initio calculations

ASJC Scopus subject areas

  • Chemistry (all)
  • Materials Science (all)
  • Condensed Matter Physics

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