DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W)

Razu Ahmed; Md. Sohel Rana; Md. Sajidul Islam; S. H. Naqib

DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W)

Materials Science 2024-12-30 v1 Superconductivity

Authors: Razu Ahmed , Md. Sohel Rana , Md. Sajidul Islam , S. H. Naqib

Abstract

Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XB $_2$ (X = Cr, Mo and W) binary metallic diborides in detail employing density functional theory based first-principles method. Many of the physical properties, including direction-dependent mechanical properties, optical properties, and thermo-mechanical properties are being investigated for the first time.

Keywords

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Cite

@article{arxiv.2412.19687,
  title  = {DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W)},
  author = {Razu Ahmed and Md. Sohel Rana and Md. Sajidul Islam and S. H. Naqib},
  journal= {arXiv preprint arXiv:2412.19687},
  year   = {2024}
}

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