First-Principles Study of Ferromagnetism in Iron Chromite Spinels: FeCr2O4 and CrFe2O4

Abstract

The structural, electronic and magnetic properties of FeCr2O4 and CrFe2O4 spinels have been investigated by the first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method, within the generalized gradient approximation (GGA-PBE) and GGA-[Formula: see text] scheme. The stability of these spinels in the normal and inverse phases is evaluated. The spin-polarized electronic band structures and density of states of FeCr2O4 calculated by GGA-PBE and GGA-[Formula: see text] show that the minority spin channel has metallic nature and the majority spin channel has a half-metallic (HM) gap of 0.25[Formula: see text]eV and 1.30 eV, respectively. CrFe2O4 shows that both minority and majority spin channels have metallic nature when using GGA-PBE and half-semiconducting behavior with half-semiconductor gap of 0.71[Formula: see text]eV when using GGA-[Formula: see text], with magnetic moment of 2[Formula: see text][Formula: see text] per formula unit. Analysis of density of states of these compounds indicates that the magnetic moment mainly originates from the strong spin-polarization of 3[Formula: see text] states of Fe and Cr atoms. Presence of HMF in FeCr2O4 and CrFe2O4 spinels makes these compounds promising compounds for spintronic applications.