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

Pressure-induced effects on PrAO₃ (A = Cr and Fe) ferromagnets: a DFT study for spintronic and energy storage devices

Saad Tariq, Muhammad Saleem, Jawad Rao, I. A. Abdel-Latif, A. A. Mubarak, Areej Al Bahir, Saff-e-Awal Akhtar, Saleh Al-Omari, and Mohsin Ali

Faculty of Science and Technology, Department of Physics, University of Central Punjab, Lahore, Pakistan

E-mail: saadigi@hotmail.com

Received: 14 June 2023  Accepted: 28 July 2023

Abstract:

In this work, we conduct a comprehensive theoretical investigation of magnetic perovskites PrAO₃ using density functional theory, exploring their structural, elastic, mechanical, thermal, and electronic attributes under pressure conditions from 0 to 50 GPa. Our findings reveal the stability of the studied structures, meeting standard criteria such as energy optimizations, tolerance factor, mechanical stability, and enthalpy of formation. Notably, the structural parameters show excellent reliability, especially under ambient conditions, while the modulus of elasticity demonstrates enhanced structural stability with pressure linearly. We observe a decrease in anharmonicity and an increase in thermal conductivity under pressure. Additionally, the compounds exhibit a ductile nature with improved conducting properties. In the realm of electronic properties, the Moss–Burstein shift and a band gap transition from indirect to direct phase are observed, indicating potential applications in fast magneto-optical switches, electrochromic and spintronic devices.

Keywords: High pressure; Hardness; Mechanical properties; Density functional theory

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-03019-4

Chemical Papers 77 (12) 7465–7474 (2023)