Original Article

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

¹ Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco
² The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco
³ CONAHCYT- Faculty of Chemical Sciences and Engineering, The Autonomous University of Morelos State, Av Universidad 1001, C.P. 62209, Cuernavaca, Morelos, Mexico

^* e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.

Received: 21 June 2024
Accepted: 21 July 2025
Published online: 5 September 2025

Abstract

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 RbZn_0.95Cr_0.05F₃ and RbZn_0.95Cu_0.05F₃ 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 RbZn_0.95TM_0.05F₃ 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 RbZn_0.95Mn_0.05F₃ 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.