First principles calculation of magnetic and optical properties of Dy0.0625Y0.9375FeO3 and Ce0.0625Y0.9375FeO3 perovskites: a comparative study

Author : Aouatef SARI

Abstract :A comparative study of structural, magnetic and optical properties of YFeO3, Dy0.0625Y0.9375FeO3 and Ce0.0625Y0.9375FeO3 perovskite systems is investigated. First-principles calculations based on density functional theory are carried out to achieve the study. Further, full-potential linearized augmented plane wave method implemented in VASP code is used. First, calculated formation enthalpies approve a thermodynamic stability of several compounds. Then, magnetic properties are considered in four magnetic configurations (FM, A-AFM, C-AFM, and G-AFM). Optical properties are examined through analysis absorption specter coefficient and calculated reflectivity. Results obtained in this work predict a semiconductor behavior of YFeO3 and a semi-metallic behavior of Dy0.0625Y0.9375FeO3 and Ce0.0625Y0.9375FeO3. Moreover, by doping rare earth element Dy, system exhibits different changes in magnetic order and electronic structure. Besides, results of optical properties show that Ce0.125Y0.875FeO3 is a superior photoabsorber compared to other systems since it exhibits an upper absorption coefficient and a higher reflectivity

Keywords :Dy/Ce doping alters YFeO₃’s magnetism, electronic structure, and enhances optical absorption.

Conference Name :International Conference on Recent Challenges in Engineering and Technology (ICRCET-25)

Conference Place Brussels, Belgium

Conference Date 25th Aug 2025