DFT insights into LaFeO3 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 LaFeO3 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.

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 C1 b -type structure by means of energy-volume optimization, elastic stability criteria, positive phonon frequencies in phonon dispersion curves, and formation energies. The all important thermoelectric properties of these alloys have not yet been explored. The thermoelectric properties such as Seebeck coefficient, electronic part of thermal conductivity, electrical conductivity, and power factor have been discussed within a specific temperature range (300-1200 K). The calculated value of the power factor was found to be 5.11 × 1011 W/(m K2 s) for RuCrSi, 3.42 × 1011 W/(m K2 s) for RuCrGe, and 1.85 × 1011 W/(m K2 s) for RuCrSn at 1200 K.