Investigating the structural, mechanical, optical and magnetic attributes of LaFe_(1−x)Cr_xO₃ ferromagnetic materials by using DFT

Doping is among the fundamental approach to enhance the attributes of functional materials according to the desired application. In this work, we present physical attributes of novel lanthanum-based perovskite functional materials LaFe_(1−x)Cr_xO₃ for (x = 0, 0.25, 0.50, 0.75 and 1) by using state-of-the-art density functional theory. The detailed analysis includes structural, mechanical, optical, thermodynamic and electromagnetic properties. All studied compounds have shown thermodynamic stability and can be formed experimentally. The substitution of Cr in LFO is performed on the Fe site which has shown remarkable modifications in pristine LFO. The structural stability is justified by following the standard approach in calculating formation energies, tolerance factors, elastic stability criteria and optimizations. In electronic properties, large spin polarization effects with majority spin-up as metallic and minority spin-down as semiconducting configurations are observed by the Moss–Burstein effect. While magnetic properties suggest a fluctuation in the magnetic moment values in which the highest ferromagnetism is observed for Cr-50% doping. The suggested ferromagnetic nature makes the doped LFO suitable for application in a magnetic tunnel junction. In optical analysis, studied materials are highly transparent under incident light. We expect that these compounds are suitable functional materials for novel magnetic or spintronic devices and as transparent conducting materials.