DFT insights into LaFeO with Mn substitution: A promising path to energy-efficient magneto-optical applications.

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 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.

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn).

The half-Heusler alloys have not only been recognized for spintronic and memory devices but also for thermoelectric applications. In this research work, the detailed study for thermoelectric parameters of RuCrX (X = Si, Ge, Sn) half-Heusler alloys has been carried out by using the pseudopotential approach alongside the Boltzmann transport theory. The RuCrX (X= Si, Ge, Sn) was reported stable in 1 -type structure by means of energy-volume optimization, elastic stability criteria, positive phonon frequencies in phonon dispersion curves, and formation energies.