Abstract
AbstractThe reasons for oxygen transport in YBa2Cu3O7‐δ and SrFeO3 were investigated, using the Xα‐discrete variation method. Reduced binding energy and other parameters of the electronic energy structure were calculated for a number of crystal fragments within the T and O phases of YBa2Cu3O7‐δ and the cubic phase of SrFeO3. The following results were obtained: (i) test calculations of reduced binding energy confirmed that high temperature should be a condition of existence of the T phase, as compared with the O phase of YBa2Cu3O7‐δ; (ii) an increase in temperature up to ∼400°C points to the beginning of the Jahn–Teller dynamic effect in SrFeO3; and (iii) transport of neutral and charged oxygen atoms results in distributions of stable and unstable oxygen vacancies, respectively. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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