Material Design and Discovery in Full-Heusler Compounds: A Comprehensive First-Principles Analysis of XMg2Hg, XMgHg2, and X2MgHg (X = Sc, Li)

Abstract

This study conducts a comprehensive first-principles analysis of the structural, mechanical, phonon dispersion, and electronic properties of XMg2Hg, XMgHg2, and X2MgHg (X = Sc and Li) compounds. Using energy-volume curves, cohesive and formation energy, and phonon dispersion analyses, we confirm the stability of these compounds. Our calculations reveal that Li2MgHg and ScMg2Hg are more stable in the cubic structure with space group F4¯3m (216), whereas other compounds are stable in the Fm3¯m (225) structure. Phonon dispersion calculations indicate dynamical stability for all compounds except Li2MgHg in the Fm3¯m structure and Sc2MgHg and LiMg2Hg in the cubic structure with space group F4¯3m (216). Mechanical stability is confirmed through the calculation of elastic constants, with Sc-based compounds showing higher bulk modulus, shear modulus, and Young's modulus compared to Li-based compounds. Electronic properties, analyzed through density of states and band structure calculations, confirm the metallic nature of these compounds, with significant contributions from Mg atoms at the Fermi energy. The study also identifies distinct electronic features such as flat electron bands and a Dirac point at the Gamma point for ScMgHg2​. Pressure-dependent studies indicate these materials are normal metals without topological phase transitions.