DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba₃TiRu₂O₉ and Ba₃ZrRu₂O₉

Hexagonal perovskites Ba₃TiRu₂O₉ and Ba₃ZrRu₂O₉ are investigated in the framework of density functional theory (DFT) utilizing the generalized gradient approximation plus Hubbard (U) (GGA + U) and modified Becke Johnson (GGA + mBJ) potential. Stable magnetic phase energies and magnetic susceptibility describe the antiferromagnetic (AFM) nature of Ba₃TiRu₂O₉ and paramagnetic (PM) nature of Ba₃ZrRu₂O₉. The electronic band profiles of these perovskites in their respective magnetic phases and electrical resistivity show that both compounds are metallic in nature. Due to high Neel temperature and AFM nature makes Ba₃TiRu₂O₉ suitable candidates for spintronic and magnetic cloaking applications while PM metallic nature of Ba₃ZrRu₂O₉ make it useful for biological applications to control signal to noise ratio.