Physical properties of transition metal hydride superconductors Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) by first-principles calculations

TL;DR

This study uses first-principles calculations to explore the structural, electronic, mechanical, thermophysical, superconducting, and optical properties of Mg2TmH6 hydrides, highlighting their potential in energy storage and optoelectronic applications.

Contribution

It provides a comprehensive theoretical analysis of Mg2TmH6 hydrides, revealing their multifunctional properties and potential for various advanced technological applications.

Findings

Mg2TmH6 hydrides exhibit favorable hydrogen storage capacity.

They demonstrate mechanical robustness and superconductivity.

Optical properties suggest potential for optoelectronic applications.

Abstract

In this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and optical properties of Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) hydrides is presented. Obtained results demonstrate that Mg2TmH6 hydrides combine favorable hydrogen storage, mechanical robustness, superconductivity, and multifunctional optical properties, making them promising candidates for energy storage, superconducting and advanced optoelectronic applications.