ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Harikishan Sangani, Mitesh B. Solanki, Bhavik Thacker, Vaishnavi Patil, and Trilok Akhani

Faculty of Applied Sciences and Humanity, Parul University, Vadodara, India

E-mail: thackerbhavik31@gmail.com

Received: 10 March 2026  Accepted: 13 April 2026

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.

Keywords: Density functional theory; Cubic Sc2GaRu; Electronic structure; Thermophysical properties; Thermoelectric properties; Elastic properties; Mechanical stability; Ductile metallic alloy; High-temperature applications

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04915-1

Chemical Papers 80 (8) 8801–8816 (2026)