Synergistically investigating the structural, magnetic, opto-electronic, and thermo-elastic traits of LaFe1−xNixO3 for novel electronic applications

Abstract

Abstract Electronic materials have gained massive interest in the past few years. The fundamental reason is the growing industrial demands and efforts to discover novel low cost-effective materials. In this work, the influence of Ni substitution on LaFeO3 is presented in detail using the Kohn–Sham scheme of density functional theory. All studied compounds have shown good agreement with experimentally reported results. However, mechanical and optical results are reported for the first time for doped structures. The structural stability has been extensively checked through several stability criteria, such as, structural optimizations, elastic stability tests, and enthalpy of formation. Furthermore, the electronic and optical properties suggest highly conducting and reflecting phases of the studied compounds, respectively. The analysis of magnetic properties shows a decrease in magnetic moment value with an increase in Ni content due to Fe-Ni degeneracy. Mechanical analysis such as moduli of elasticity B, G, and Y has shown an increase in strength of 75% Ni substituted LaFeO3 by 24.5, 79.7, and 59.2%, respectively. Internal strain factor indicates majority bond flexibility, implying a potential application in flexible electronic devices.