First-principles study of the structural and functional properties of cubic Sc2GaRu

Abstract

A first-principles study of the cubic full-Heusler alloy Sc₂GaRu is presented to investigate its structural, electronic, mechanical, thermophysical and transport properties. The compound is found to be structurally stable and exhibits a metallic ground state with multiple bands crossing the Fermi level. Elastic analysis confirms mechanical stability and ductile behavior. Thermophysical properties show typical temperature- and pressure-dependent trends consistent with metallic systems. Transport results indicate high electrical conductivity accompanied by a relatively low Seebeck coefficient, reflecting limited thermoelectric efficiency. The study demonstrates that Ga substitution in Sc₂-based Heusler alloys significantly modifies the electronic structure, leading to multi-band metallic behavior. These findings establish Sc₂GaRu as a stable metallic system relevant for thermal management and high-temperature electronic applications.