The quantum chemical calculations of the magnetic parameters for the dopants manganese [Mn(II)] and cobalt [Co(II)] ion in the perovskite host ZnTiO$_3$ by computational program package of ORCA has been reported. All calculations are made in the distorted octahedron environment of the central metal ion Mn(II) and Co(II) about the oxygen anions. An attempt has been made to discuss the formation of orbitals in the interaction space by the power series method. The Hessian matrix as a function of electronic density distribution in active space has been constructed. The zero-field splitting (ZFS) parameters, $g$-tensors and absorption spectrum with the transition states are computed by quantum computational method. A comparative study of the density of states (DOS) for Mn(II) and Co(II) in the host is investigated in the present study.
Volume 95, 2021
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