Effect of local environment on moment formation in iron silicides

12 Jul 2016 Zamkova N. G. Zhandun V. S. Ovchinnikov S. G. Sandalov I. S.

The effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides are studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms and takes into account all symmetries within the Slater-Koster scheme... (read more)

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  • MATERIALS SCIENCE