Using DFT calculation to investigate structural, electronic, magnetic, and optical properties of AcXO3 (X=Cr, Fe) compounds
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Date
2022
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UMT, Lahore
Abstract
AcCrO3 and AcFeO3 perovskite oxide compounds are investigated in terms of their structural, electronic, magnetic, and optical properties with the help of the full potential linearized augmented plane wave (FP-LAPW) approach within the carcass of DFT calculation. All physical and other properties of AcXO3 (X=Cr, Fe) perovskite oxide compounds are computed with Modified Becke Johnson (mBJ) potential. Modified Becke Johnson (mBJ) potential is preferred over GGA because it gives results very close to the experimental data. Electronic properties are computed with mBJ and we observed the semiconducting behavior of both compounds in both spin channels with an indirect bandgap. The magnetic properties are calculated to find out the contribution of each element of compounds in the magnetism. Many optical properties including the Dielectric function, refractive index, reflective coefficient, optical conductivity, and energy loss are determined. We can say that our compounds are good for optic and electronic devices in the ultra violet region from the optical properties of both compounds.