https://doi.org/10.1140/epjb/e2006-00081-5
Electronic structure and properties of strontium ferrite Sr3Fe2O6
1
Institute of Solid State Chemistry, GSP-145, 620219 Ekaterinburg, Russia
2
Institute of Metal Physics, GSP-170, 620041 Ekaterinburg, Russia
Corresponding author: a veronika@ihim.uran.ru
Received:
24
May
2005
Revised:
30
January
2006
Published online:
31
March
2006
The electronic structure of strontium ferrite Sr3Fe2O6 was calculated using the tight-binding linear muffin-tin orbital method (TB LMTO) in the local spin density approximation of density functional theory with Coulomb correlations correction (LSDA+U). The semiconducting character of the spectrum with charge transfer energy gap of 1.82 eV was obtained in reasonably good agreement with experimental data. The iron ions are found to be in the high spin state. The calculated value of the local spin magnetic moment of Fe3+ ion is 3.94 μB which is not typical for trivalent iron ion in the high spin state. It is shown that the strong hybridization between Fe3d and O2p orbitals favors the d6 L configuration of Fe3+ ion, where L is a hole in the oxygen p shell. The mechanism of oxygen transport in ferrite is discussed basing on the total energy calculations of the different spatial configurations of oxygen vacancies.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.27.+a – Strongly correlated electron systems; heavy fermions / 72.10.-d – Theory of electronic transport; scattering mechanisms / 75.25.+z – Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source X-ray scattering, etc.)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006