Influence of Gd-Doping Concentration on Structural, Electronic, Magnetic and Optical Properties of Multiferroic Material (PFeO3): A Density Functional Theory-Based Investigation

Abstract

Abstract Developing novel multiferroic (MF) materials with cross-linked effects (i.e., piezoelectricity, magnetoelectricity, and magnetostriction) that are functional at ambient temperature is a major goal for scientists. Herein, we employed first-principles calculations to investigate the effect of Gd-doping concentration on structural, electronic, magnetic and optical properties of PFeO3. It’s evident that structural stability increases as we increase doping concentration of Gd in parent compound. The calculated energy band structures reveals that electronic states shrink towards Fermi level as we increase Gd-doping concentration in spin (↑) channel. However, a gap between electronic states is induced from − 1.0 eV towards higher energies and this gap expands by increasing doping concentration in spin (↓) channel. By increasing Gd-doping concentration in PFeO3, the values of magnetic moments also increases. These compounds are promising candidates for spintronic applications as they are hugely magnetized compounds. A renowned GGA + U formulism has been employed in this study to investigate optical characteristics of P1 − xGdxFeO3 (X = 10%, 20%, 30%) over an energy range of 0‒14 eV. In spin (↑) channel, maximum values of ε2(ω) in visible region occurs at 2.36, 2.48 and 2.81 eV for P1 − xGdxFeO3 with 10%, 20% and 30% doping of Gd, respectively. However, considerable peaks of P1 − xGdxFeO3 with 10%, 20% and 30% doping of Gd in spin (↓) channel occur at 2.29, 2.41 and 2.57, respectively. The calculated optical parameters show that these compounds are promising candidates for potential photovoltaic applications.