Original Article

First-principles study of the surface and optical properties of Heusler alloys Ru₂XAl (X=Mn, Zr, Ti, Hf)

School of Science, University of Science and Technology Liaoning, Anshan 114051, P.R. China

^* e-mail: jwang@ustl.edu.cn

Received: 30 April 2024
Accepted: 19 August 2024
Published online: 23 September 2024

Abstract

Heusler alloys have excellent application prospects in fabricating spin electronic devices due to their remarkable properties. However, there is currently a lack of research on the surface properties and optical properties of Heusler alloys. In this study, we calculate the surface properties, band structure, and optical properties of four Ru-based Heusler alloys, Ru₂XAl(X=Mn, Zr, Ti, Hf), using the first-principle density functional method within GGA approach. The surface properties calculation indicates that the (100) and (111) terminations with X atoms have stronger surface activities and more stable surface structures. The calculation results of the band structure confirm that the four Heusler alloys have metallic properties, which agree with the calculated results of their photoconductivity. In addition, the alloys Ru₂TiAl, Ru₂HfAl, and Ru₂ZrAl exhibit peak reflectivity in the near-infrared spectrum, while Ru₂MnAl manifests its highest reflectivity in the ultraviolet range.