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 RbZnF3 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 RbZn0.95Cr0.05F3 and RbZn0.95Cu0.05F3 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 RbZn0.95TM0.05F3 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 V2+ configuration, in which 3 electrons occupy t(2g)(+). In the examination of the RbZn0.95Mn0.05F3 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.