Islam Md Arif Ul, Islam Md Rasidul, das Ovijit, Kato Shinya, Kishi Naoki, Soga Tetsuo
Department of Physics, University of Barishal, Barishal 8200, Bangladesh.
Department of Electrical and Mechanical Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555, Japan.
ACS Omega. 2023 Jun 5;8(24):21885-21897. doi: 10.1021/acsomega.3c01534. eCollection 2023 Jun 20.
The structural, optical, electrical, thermodynamic, superconducting, and mechanical characteristics of LiGaIr full-Heusler alloys with the MnCuAl 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 LiGaIr. 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 LiGaIr 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 LiGaIr 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 ( ∼ 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, LiGaIr imposed an essential guiding principle for relevant future research and could be a credible candidate substance for industrial settings.
在这项工作中，采用基于密度泛函分析的第一性原理计算方法，全面研究了具有MnCuAl结构的LiGaIr全赫斯勒合金的结构、光学、电学、热力学、超导和力学特性。这种理论方法首次研究了压力对LiGaIr力学和光学特性的影响。结构和化学键分析表明，静水压力导致每个晶胞的晶格常数、体积和键长减小。根据力学性能计算，LiGaIr立方赫斯勒合金表现出力学稳定性。它还具有延展性和各向异性行为。在整个施加压力范围内，这种金属物质都没有带隙。在0-10 GPa的工作压力范围内分析了LiGaIr全赫斯勒合金的物理特性。采用准谐德拜模型分析热力学性质。德拜温度（0 Pa时为291.31 K）随静水压力增加。一种新发明的结构因其优异的超导性（约2.95 K）在全球引起了广泛关注。在施加应力后，光学功能也得到了改善，以便将其应用于光电子/纳米电子器件。光学功能分析得到了电子特性的有力支持。由于这些原因，LiGaIr为未来相关研究提供了重要的指导原则，并且可能是工业应用中一种可靠的候选物质。
