ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Influence of Gd-doping concentration on structural, electronic, magnetic and optical properties of multiferroic material (PFeO₃): a density functional theory-based investigation

Zeesham Abbas, Samah Al-Qaisi, Amna Parveen, and Khalid M. AlAiban

Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, Republic of Korea

E-mail: zeesham_66@yahoo.com

Received: 1 December 2024  Accepted: 28 March 2025

Abstract:

Developing novel multiferroic 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 the structural, electronic, magnetic and optical properties of PFeO₃. Structural stability increases as we increase the doping concentration of Gd in the parent compound. The calculated energy band structures reveal that electronic states shrink toward the Fermi level as we increase the Gd-doping concentration in the spin (↑) channel. However, a gap between electronic states is induced from −1.0 eV toward higher energies, and this gap expands by increasing doping concentration in the spin (↓) channel. By increasing the Gd-doping concentration in PFeO₃, the values of magnetic moments also increase. These compounds are promising candidates for spintronic applications as they are hugely magnetized compounds. A renowned GGA + U formalism has been employed in this study to investigate the optical characteristics of P_1−xGd_xFeO₃ (X = 12.5%, 25%, 37.5%) over an energy range of 0‒14 eV. In the spin, (↑) channel, maximum values of \(\varepsilon_{2} \left( \omega \right)\) in the visible region occur at 2.36, 2.48 and 2.81 eV for P_1−xGd_xFeO₃ with 12.5%, 25% and 37.5% doping of Gd, respectively. However, considerable peaks of P_1−xGd_xFeO₃ with 12.5%, 25% and 37.5% doping of Gd in the 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.

Keywords: Ferroelectrics and Multiferroics; Magnetic Materials; Magnetism; Metal Oxides; Spintronics; First-principles calculations; Multiferroic; Optoelectronic properties; Perovskites; Photovoltaic; Magnetic properties

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04045-0

Chemical Papers 79 (6) 3935–3949 (2025)