DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W)
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866913627750006784 |
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| author | Ahmed, Razu Rana, Md. Sohel Islam, Md. Sajidul Naqib, S. H. |
| author_facet | Ahmed, Razu Rana, Md. Sohel Islam, Md. Sajidul Naqib, S. H. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_19687 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W) Ahmed, Razu Rana, Md. Sohel Islam, Md. Sajidul Naqib, S. H. Materials Science Superconductivity 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. |
| title | DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W) |
| topic | Materials Science Superconductivity |
| url | https://arxiv.org/abs/2412.19687 |