Abstract
The effect of filling of 3-d orbitals on structural, electronic, magnetic and optical properties of TMScO3 perovskite, where TM is 3-d series from Ti to Zn, is studied through the Density Functional Theory (DFT) utilizing full potential linearized augmented plane wave (FP-LAPW) method using mBJ approximation.Filling the outer “d” shells of TM atoms in TMScO3 changes the compounds behavior as TM atoms changes from Ti to Zn properties of materials. The total magnetic moment (Mt) increases as the 3-d orbitals filling increases, its maximum value occurs for MnScO3 perovskite as Mn is in the middle of the 3-d transition series. Beyond this Mt tends to decrease with a minimum value for ZnScO3. All compounds show half metallicity behavior (except for TiScO3 which shows metallic behavior). The rest of properties (lattice constant, energy band gaps Eg and optical properties) are also affected by 3d-shell filling.
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