Electronic Structure and Magnetic Properties of Double Perovskites Ca2MnIrO6

Abstract

Using the density functional theory formalism, electronic and magnetic properties of double perovskites Ca₂MnIrO₆  are investigated. We found ferrimagnetic ground state with half-metallic nature in Ca₂MnIrO₆. The electron-correlation, crystal distortion, and spin-orbit coupling (SOC) plays significant role in dictating the electronic properties in this system. From the density of states calculations, a strong hybridization were noted between O-2p, Ir-5d and Mn-3d states resulting Ca₂MnIrO₆ to half-metal (HM) with metallic state in spin up channel and insulating state in spin-down channel.  The HM state persists even when SOC is taken into account, though the spin-polarization reduces slightly. We thus predict Ca₂MnIrO₆  as a new HM ferrimagnet which can be useful for modern technological applications. We further investigated the Curie temperature of Ca₂MnIrO₆  by calculating the spin-exchange coupling parameters. Our results are found to be comparable with other perovskites.

BIBECHANA 19  (2022) 127-132