Combined first principles and Heisenberg model studies of ferrimagnetic Tri-transition quaternary perovskites CaCu3B2Re2O12 (B = Mn, Fe, Co, and Ni)

Abstract

In this study, density functional theory (DFT) showed that the electronic band profiles of CaCu3B2Re2O12 (B = Mn, Fe, Co, and Ni) indicate their half-metallic character. The optimized magnetic energy curves in different magnetic phases demonstrated the type-I ferrimagnetic order of all the compounds investigated in this study. The magnetic exchange coupling constants were calculated between the Cu–B, B–Re, and Cu–Re site spins using the Heisenberg model. These interactions generate strong long range Cu(^)B(^)Re(v) order through a super-exchange mechanism. In these perovskites, the anti-parallel moments of Re with B and Cu reduce the net magnetic moments and they are responsible for the ferrimagnetism. The Cu and B 3d-electrons are localized and responsible for the magnetism, and the Re 5d-electrons are delocalized and responsible for the metallic nature. Magnetic susceptibility analysis verified the results estimated using DFT and the Heisenberg model. Due to the 100% spin polarization around the Fermi level, high Curie temperature TC and ferrimagnetism are expected, thereby making these materials suitable for spintronic applications. © 2022 Elsevier Ltd