Effect of (V, Cr, Mn, Ni, and Cu) doping on the electronic structure and magnetic properties of perovskite RbZnF₃ alloy: a DFT study

This study delves into the electronic, structural, magnetic, and ferromagnetic properties of RbZnF 3 perovskite. We explored both the pure state and configurations doped with V, Cr, Mn, Ni , and Cu atoms at a concentration of 5% in the Zn position. To achieve this, we perform KKR-CPA combined with GGA. The ferromagnetic stability of RbZn 0.95 Cr 0.05 F 3 and RbZn 0.95 Cu 0.05 F 3 is observed, where (Cr, and Cu)-3d is set on the spin-down of E F connected to the half metallicity. In the case of RbZn 0.95 TM 0.05 F 3 alloy, the TM-3d states show a variation in the exchange splitting ( t 2g + , t 2g − ). The configuration that is predicted by the charge state is closer to the V 2+ configuration, in which 3 electrons occupy t 2g + . In the examination of the RbZn 0.95 Mn 0.05 F 3 alloy, we discover that an indirect coupling is indicated by the hybridization of the Mn-3d and F-2p orbitals between −0.22 and −0.08 Ry.