• A. V. Petrov
  • S. C. Parker
  • A. Reller

The perovskite-type metal oxide CaMnO3-xis known to accommodate substantial amounts of oxygen vacancies. High-resolution electron microscope investigations give evidence for ordering of the vacancies, i.e. well-defined structures in the compositional range of CaMnO2.5< CaMnO3-x< CaMnO. Within this range the metal cation positions do not change, i.e. perovskitic framework is conserved while a remarkably high oxygen anion mobility is recorded. In addition, the electronic and magnetic structure, and thus the physical properties, depend directly on the oxygen stoichiometry. This contribution focusses on the oxygen mobility in different CaMnO3-xphases exhibiting oxygen vacancy ordered structures, i.e. CaMnO.0, CaMnO2.80, CaMnO2.75, CaMnO2.66, CaMnO2.55and CaMnO2.50-In these compounds the formal oxidation state of manganese changes from Mn4+(x=0) to Mn3+(x=0.5). For the computer simulation of the defect structure and for the mobility of the oxygen anions within these defect structures we applied the method of interatomic potentials in a simple rigid-ion approximation. The parameters of interaction were calibrated on the basis of empirical data, i.e. equilibrium geometry and cohesive energies of the binary oxides CaO, MnO2and Mn2O were taken into account for the present calculations. Stabilities, oxygen migration barriers and dielectric constants of selected representants of CaMnO3-x are presented.

Original languageEnglish
Pages (from-to)229-244
Number of pages16
JournalPhase Transitions
Volume55
Issue number1-4
DOIs
StatePublished - 1 Dec 1995

    Scopus subject areas

  • Instrumentation
  • Materials Science(all)

    Research areas

  • anion deficient structures, computer simulation, dielectric constants, oxygen migration barriers, oxygen mobility, Perovskitic calcium manganese oxides

ID: 87742814