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

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(up arrow)B(up arrow)Re(down arrow) order through a super-exchange mechanism. In these perovskites, the anti-parallel moments of Re with B and Cu reduce the net magnetic mo-ments 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.

Automated summary

DFT was used in this study to investigate the electronic band profiles of CaCu3B2Re2O12 (B = Mn, Fe, Co, and Ni), and it was found that these compounds exhibit half-metallic character. The magnetic energy curves showed type-I ferrimagnetic order in all the compounds. The Cu-B, B-Re, and Cu-Re site spins interact through the Heisenberg model, resulting in the Cu(up arrow)B(up arrow)Re(down arrow) order. The Re moments anti-align with B and Cu, leading to ferrimagnetism.