Half-metallic ferromagnetic features of V-doped Cu2O alloys: TB-mBJ and DFT + U insights

Abstract

The goal of this study is based on the determination of the half-metallic ferromagnetic features of V-doped Cu2O alloys (Cu2(1-x)V2xO (x = 0, 0.25, 0.50, 0.75 and 1)) using both GGA + U and TB-mBJ-GGA approximations (GGA: the generalized gradient approximation) within the accurate full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method implemented in the WIEN2k package. The structural properties are computed by using the GGA approximation in order to find the equilibrium structural parameters of each alloy, such as: lattice parameter, bulk modulus and its first-pressure derivative. The electronic properties calculated by TB-mBJ-GGA and GGA + U approximations show the complete half-metallicity of Cu1.50V0.50O, CuVO, Cu0.50V1.50O and V2O alloys, in fact, all the half-metallic gaps (EHM) of the compete half-metals are given in this study. The magnetic properties of the studied alloys show that the majority of the total magnetic moment (MTot) comes from the V atom with small contributions from Cu atom and the interstitial zone. The N0α and N0β exchange-splitting constants are given in order to analyze the contributions to conduction and valence bands during the exchange and splitting process. Furthermore, the hybridization between the 2p-O and 3d-V states (p-d hybridization) is the cause for the appearance of feeble magnetic moments on the non-magnetic Cu and O sites and the reduction of the atomic magnetic moment of the V atom.