Electronic and Magnetic Propoerties of KTa_1−xMn_xO ₃ ; (x = 0, 0.50, 0.67)

KTa_1−xMn_xO₃ (x = 0, 0.50, 0.67) are perovskites used for fuel cells, memories devices, and spintronic applications. In the present work, we performed the first-principles calculations to study the structural, electronic and magnetic properties of pristine KTaO₃ perovskite and Manganese doped perovskites KTa_1−xMn_xO₃ system along Ta site of super-cell. Our study based on super-cell calculations. Our finding shows that the pure perovskite KTaO₃ is indirect type band gap semiconductor having band gap 2.13 eV which is close agreement with experimental reported value 2.15 eV within 1% deviation. In the study of Mn doped system, we observed that there is indirect band gap decrease from 2.13 eV to 0.84 eV at 50% Mn doped on perovskite KTa_0.5Mn_0.5O₃ along Ta site and 0.81eV at 67% Mn doped on perovskite KTa_0.33Mn_0.67O₃ along Ta site. Further investigations shows antisymmetric distribution of DOS for spin-up and spin-down electronic states for Mn doped states. The contribution to total DOS is due to 2p-orbital of oxygen and 3d-orbital of manganese around the Fermi level. Whole doped system behaves as half metallic.

G.C.K. thanks Dr. M. P. Ghimire, CDP, TU for fruitful discussions.