Abstract
First-principles calculations based on density functional theory are used to study the effect of doping rare earth elements on certain characteristics of perovskite systems CexY1-xFeO3 (CYFO). Structural, electronic, magnetic and optical properties are studied using the pseudo-potential plan-wave method as implemented in the VASP code. The calculated density of states proposed in this work predicts a semiconductor behavior of YFeO3 and a semi-metallic behavior of CexY1-xFeO3. In addition, in order to study the magnetic properties of several compounds, four magnetic configurations (FM, A-AFM, C-AFM, and G-AFM) were considered. By doping rare earth elements, the system exhibits different changes in magnetic order and electronic structure. Further, analysis of optical properties discloses that incorporation of Ce into YFeO3 lattice (where x = 0.125) remarkably improves absorbance and reflectivity.
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