DFT insights into LaFeO3 with Mn substitution: A promising path to energy‐efficient magneto‐optical applications

Abstract In recent years, the demand for electronic materials has significantly increased, driven by industrial needs and the pursuit of cost‐efficient alternatives. This comprehensive study investigates the effects of Mn substitution on LaFeO 3 through the implementation of the GGA approach in density functional theory. The research findings demonstrate remarkable consistency with the experimental outcomes reported in the existing literature pertaining to the studied compounds. However, this study unveils novel insights into the mechanical and optical characteristics of the doped structures, which have not been previously reported. The structural stability is rigorously examined through multiple stability criteria, encompassing structural optimization, tests of elastic stability, and enthalpy of formation calculations. Furthermore, the electronic and optical properties of the compounds exhibit exceptional improvements in conductivity and reflectivity as a result of the doping process. The band structure analysis reveals the presence of a Moss‐Burstein shift. Investigation of the magnetic properties indicates an increase in the magnetic moment value due to the Fe‐Mn degeneracy resulting from increased Mn content. Mechanical analysis of the elastic moduli B, G, and Y demonstrates an enhanced strength and metal‐like conductivity, attributed to the induced anharmonicity. Moreover, the internal strain factor suggests a higher degree of bond flexibility, implying potential applications of these compounds in flexible electronics.