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Russian Journal of Electrochemistry

, Volume 43, Issue 5, pp 570–575 | Cite as

Electronic and magnetic structures and conductivity of strontium ferrite: An ab initio LSDA + U approach

  • V. M. ZainullinaEmail author
  • M. A. Korotin
  • V. L. Kozhevnikov
Article
  • 129 Downloads

Abstract

Using the first-principle nonempirical linear muffin-tin orbital method in the tight-binding approximation (TB-LMTO) to the LSDA + U approximation, the electronic and magnetic structures and defect formation in strontium ferrite Sr3Fe2O6 are studied. It is found that Sr3Fe2O6 is a G type antiferromagnetic with the semiconductor electronic structure. The calculated band gap of 1.82 eV agrees well with experimental value (∼2 eV). The ferrite spectrum corresponds to that of a semiconductor with a band gap of charge transfer. Iron ions in Sr3Fe2O6 are in a high-spin state and have configuration t 2g ↑3 e g ↑2 e g ↓1 . The calculated local magnetic moment on the iron ions is 3.9 μB. The presence of iron ions with a magnetic moment approaching 4 μB in Sr3Fe2O6 is explained by strong hybridization of 3d orbitals of iron and 2p orbitals of oxygen. The high-spin state of iron ions is described by d 5 + d 6 L states with predominant contribution d 6L, where L is a hole on oxygen. Based on ab initio LSDA + U calculations, various types and configurations of defects in the oxygen sublattice (oxygen vacancies, anti-Frenkel defects) are studied and a model for ionic transport in Sr3Fe2O6 is proposed.

Key words

strontium ferrite ab initio calculations electronic structure defects 

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Copyright information

© Pleiades Publishing, Ltd. 2007

Authors and Affiliations

  • V. M. Zainullina
    • 1
    Email author
  • M. A. Korotin
    • 2
  • V. L. Kozhevnikov
    • 1
  1. 1.Institute of Solid-State Chemistry, Ural BranchRussian Academy of SciencesEkaterinburgRussia
  2. 2.Institute of Metal Physics, Ural BranchRussian Academy of SciencesEkaterinburgRussia

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