Abstract
In this article comprehensive study of structural, electronic, elastic, optical, magnetic and thermoelectric attributes of the cubic LaFeO3 (LFO) perovskite under pressure 0–100 GPa has been considered. The structural stability under pressure is inspected under Goldschmidt tolerance factor, enthalpy of formation and with elastic stability criterion. Our results unveiled that LFO retained its ferromagnetic ductile nature up to 100 GPa pressure. The calculated specific heat CV, magnetic moments and electronic band gap are found to decrease with increasing the induced pressure. The depreciation of these physical parameters is well explained under DOS, contour plots and Fermi surface analysis. Optical properties predict strong candidacy of LFO in optoelectronic and magneto-optical applications. Moreover, half-metallic nature affirms its possible application in pressure dependent spintronic devices. The thermoelectric calculations confirm that LFO compound prefers the hole as charge carriers with the p-type character up to 75 GPa, then switches to the electron carriers under 100 GPa.
•Elastic stability criterion, Goldschmidt factor and enthalpy of formation suggests LaFeO3 stable up to 100 GPa.•Mixed p-d hybridization of Fe and O atoms are found in making FERMI surface.•Electronic band gap, magnetic moment and specific heat values are observed to decrease with increase in pressure.•Calculated χ value of LaFeO3 satisfies the Curie– Wiess law and ferromagnetism.•Optical analysis suggests beneficial optoelectronic and magneto-optical applications.