KKR-CPA Study of the Electronic and Magnetic Properties of Transition Metal-Doped AgZnF3 Perovskites

In this work, the electronic, structural, and magnetic properties of Ti-, V-, Cr-, Mn-, and Ni-doped AgZnF3 perovskites are systematically investigated using the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA) within the generalized gradient approximation (GGA). Transition metal dopants (Ti and V) at a concentration of 5% substituting the Zn site introduce 3d states that cross the Fermi level in the majority-spin channel, resulting in half-metallic behavior. Ferromagnetic stability is predicted for Ti-, V-, Cr-, and Mn-doped AgZnF3 at a doping concentration of 5%. The TM-doped AgZnF3 alloys exhibit noticeable variations in exchange splitting between the t2g and e_g states of the TM-3d orbitals. In Ti-doped AgZnF3, the calculated spin magnetic moments follow the expected trend based on crystal-field splitting theory. Furthermore, a clear correlation is observed between the nature of the transition metal dopant (Ti, V, Cr, Mn, and Ni) and the total magnetic moment of the system.