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 ↑32g e ↑2g e ↓1g . 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.
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Original Russian Text © V.M. Zainullina, M.A. Korotin, V.L. Kozhevnikov, 2007, published in Elektrokhimiya, 2007, Vol. 43, No. 5, pp. 578–583.
Based on the paper delivered at the 8th Meeting “Fundamental Problems of Solid State-Ionics”, Chernogolovka (Russia), 2006.
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Zainullina, V.M., Korotin, M.A. & Kozhevnikov, V.L. Electronic and magnetic structures and conductivity of strontium ferrite: An ab initio LSDA + U approach. Russ J Electrochem 43, 570–575 (2007). https://doi.org/10.1134/S1023193507050102
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DOI: https://doi.org/10.1134/S1023193507050102