First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium-Gallium-Iridium-Based Full-Heusler Compound

Md Arif Ul Islam; Md Rasidul Islam; Ovijit das; Shinya Kato; Naoki Kishi; Tetsuo Soga

doi:10.1021/acsomega.3c01534

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium-Gallium-Iridium-Based Full-Heusler Compound

ACS Omega. 2023 Jun 5;8(24):21885-21897. doi: 10.1021/acsomega.3c01534. eCollection 2023 Jun 20.

Authors

Md Arif Ul Islam^{1

2}, Md Rasidul Islam³, Ovijit das⁴, Shinya Kato², Naoki Kishi², Tetsuo Soga²

Affiliations

¹ Department of Physics, University of Barishal, Barishal 8200, Bangladesh.
² Department of Electrical and Mechanical Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555, Japan.
³ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, Bangladesh.
⁴ Department of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, Bangladesh.

Abstract

The structural, optical, electrical, thermodynamic, superconducting, and mechanical characteristics of LiGa₂Ir full-Heusler alloys with the MnCu₂Al configuration were comprehensively examined in this work using the first-principles computation approach premised upon density functional analysis. This theoretical approach is the first to investigate the influence of pressure on the mechanical and optical characteristics of LiGa₂Ir. The structural and chemical bonding analysis shows that hydrostatic pressure caused a decrease in the lattice constant, volume, and bond length of each cell. According to the mechanical property calculations, the LiGa₂Ir cubic Heusler alloy exhibits mechanical stability. It also has ductility and anisotropic behavior. This metallic substance shows no band gap throughout the applied pressure range. The physical characteristics of the LiGa₂Ir full-Heusler alloy are analyzed in the operating pressure range of 0-10 GPa. The quasi-harmonic Debye model is employed to analyze thermodynamic properties. The Debye temperature (291.31 K at 0 Pa) increases with hydrostatic pressure. A newly invented structure attracted a lot of attention around the globe for its superior superconductivity (T_c ∼ 2.95 K). Optical functions have also been improved after applying stress to utilize it in optoelectronic/nanoelectric devices. The optical function analysis is supported strongly by the electronic properties. Due to these reasons, LiGa₂Ir imposed an essential guiding principle for relevant future research and could be a credible candidate substance for industrial settings.