Ab initio study of phase competition in (La1-c,Src)CoO3 solid solutions

A. Weizman, D. Fuks, E. A. Kotomin, D. Gryaznov

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

(La1-c,Src)CoO3 (LSC) solid solutions are promising materials for high temperature electrochemical cells and cathodes of solid oxide fuel cells. The Density Functional Theory (DFT) was applied to calculate the energies of the different superstructures in LSC which are stable with respect to formation of anti-phase domains. The energy parameters determining the relative stability of the cubic superstructures (phases) are extracted from these calculations. Using the Concentration Wave formalism and the energy parameters for different phases from DFT calculations, the temperature dependences of the long-range order parameters were obtained characterizing the order-disorder transformations.

Original languageEnglish
Pages (from-to)32-36
Number of pages5
JournalSolid State Ionics
Volume230
Issue numberC
DOIs
StatePublished - 10 Jan 2013

Keywords

  • (La,Sr)CoO
  • Ab initio calculations
  • Perovskite solid solutions
  • Thermodynamic stability

ASJC Scopus subject areas

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

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