Atom species energy dependence on magnetic configurations in the perovskite yttrium orthoferrite

Abstract

Multiferroics are materials which combine (ferro)magnetic and ferroelectric ordering. These materials are very interesting both for radioelectronic applications and new scientific directions, such as straintronics. Early we described the ground states for the different magnetic orderings in the perovskite YFeO 3, and the dependence of the structural properties on them were established. The difference total energy and structural parameters of the various magnetic configurations of the YFeO 3 appears due to interaction of iron d-shell electrons in magnetic sublattice, formed by iron ions, and interaction between iron ions and neighboring yttrium and oxygen ions which change electron density distribution and energy in the material. Unfortunately, contribution dependence for each atom species in various magnetic configurations of the YFeO 3 are unknown. Changes d-shell electron energy of Fe ions for these states of the YFeO 3 are unknown also. This information can be powerful for engineering magnetic properties of a multiferroics with perovskite structure for physical and technical applications. Thereby in this work we study energy dependence for each atom species and changes spin-resolved energy iron d-shell electrons of magnetic configurations of the YFeO 3 by ab-initio method.