Eur. Phys. J. Plus (2018) 133: 87
https://doi.org/10.1140/epjp/i2018-11908-1

Regular Article

Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO₃

¹ Centre of Excellence in Solid State Physics, University of Punjab, 54590, Lahore, Pakistan
² Centre for High Energy Physics, University of Punjab, 54590, Lahore, Pakistan
³ Department of Physics, School of Science, University of Management and Technology, 54770, Lahore, Pakistan
⁴ Physics and Astronomy Department, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia
⁵ Chemical Engineering Department, College of Engineering, King Saud University, 11451, Riyadh, Saudi Arabia

^* e-mail: saadigi@hotmail.com

Received: 25 September 2017
Accepted: 26 January 2018
Published online: 2 March 2018

Abstract

By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO₃) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO₃ exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ-GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.