investigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of TiFeAs Heusler alloy.

In this study, we employed density functional theory coupled with the full-potential linearized augmented plane-wave method (FP-LAPW) to investigate the structural, electronic, and magnetic properties of the TiFeAs alloy adopting the HgCuTi-type structure. Our findings demonstrate that all the examined structures exhibit ferromagnetic (FM) behaviour. By conducting electronic band structure calculations, we observed an energy gap of 0.

Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study.

In this study, the density functional theory (DFT) was employed to study the structural, electronic, optical, and thermoelectric characteristics of half-Heusler (HH) FeTaX (X = P or As). Optimization of the structures was achieved using Perdew-Burke-Ernzerhof (PBE) parametrized generalized gradient approximation (GGA). These HH FeTaX (X = P, As) showed indirect bandgaps of 0.

Physical, optoelectronic and thermoelectric characteristics of double perovskite (SrScBiO) for green energy technology using computations.

This work presents the investigation of physical characteristics including structural, electronic, elastic, optical and thermoelectric, of the double perovskite (DP) oxide SrScBiO with the aid of the FP-LAPW method, dependent on DFT combined with BoltzTraP code. To incorporate the inclusion of exchange as well as correlation effects, approximations like LDA and three different forms of GGA [PBE-GGA, WC-GGA & PBEsol-GGA] are applied. The mBJ-GGA method including spin-orbital coupling (SOC) & not including SOC was utilised in this investigation and it was carried out in the WIEN2k code.

Comprehensive analysis of novel cubic HgCrO perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications.

The main goal of modern manufacturing is to create products that are affordable, eco-friendly, and energy-efficient. With a focus on HgCrO, this study sought to discover molecules that meet these requirements. The structural, electrical, thermodynamic, and transport properties of the material were investigated using Wien2K, a full-potential, linearized augmented plane wave program (FP LAPW).