Half-Metallic Ferromagnetism in Double Perovskite Ca2CoMoO6 Compound: DFT+U Calculations

Abstract

A systematic investigation on magnetism and spin-resolved electronic properties in double perovskite Ca2CoMoO6 compound was performed by using the full-potential augmented plane wave plus local orbitals (APW[Formula: see text]) method within the generalized gradient approximation (GGA-PBE) and GGA-PBE[Formula: see text] scheme. The stability of monoclinic phase ([Formula: see text] #14) relative to the tetragonal ([Formula: see text]#87) and cubic ([Formula: see text] #225) phase is evaluated. We investigate the effect of Hubbard parameter [Formula: see text]on the ground-state structural and electronic properties of Ca2CoMoO6 compound. We found that the ferromagnetic ground state is the most stable magnetic configuration. The calculated spin-polarized band structures and densities of states indicate that the Ca2CoMoO6 compound is half-metallic (HM) and half-semiconductor (HSC) ferromagnetic (FM) semiconductor with a total magnetic moment of 6.0 using GGA-PBE and GGA-PBE[Formula: see text], respectively. The Hubbard [Formula: see text] parameter provides better description of the electronic structure. Using the Vampire code, an estimation of exchange couplings and magnetic Curie temperature is calculated. Further, our results regarding the magnetic properties of this compound reveal their ferromagnetic nature. The GGA-PBE[Formula: see text] approach provides better band gap results as compared to GGA-PBE approximation. These results imply that Ca2CoMoO6 could be a promising magnetic semiconductor for application in spintronic devices.