Comprehensive analysis of novel cubic HgCrO3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications

Abstract

The main goal of modern manufacturing is to create products that are affordable, eco-friendly, and energy-efficient. With a focus on HgCrO₃, 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). Utilizing the generalised gradient approximation (GGA) and lattice constants that have previously produced excellent theoretical and practical findings, structural optimization was carried out. Calculated HgCrO₃ magnetic characteristics show that the Cr and Hg atoms are the main contributors to magnetism. Over a temperature range of 0–1200 K and a pressure range of 0–196 GPa, thermodynamic characteristics were evaluated. The thermoelectric properties of HgCrO₃ were evaluated using the Boltzmann transport method provided by the BoltzTrap program. This analysis revealed that at room temperature, the figures of merit (ZT) values for HgCrO₃ were nearly equal to one. A ZT value close to one indicates that a material has excellent thermoelectric properties and can efficiently convert heat into electricity or vice versa. This investigation highlights the promising thermoelectric capabilities of HgCrO₃, which could contribute to more sustainable and energy-efficient technologies in the future.