First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta)
Non-centrosymmetric germanide-based superconductors have recently attracted particular attention because of their unconventional physical properties. In the present study, we comprehensively investigated the structural and hitherto unexplored electronic, optical, mechanical, thermal, and superconduc...
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Elsevier
2023-08-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723004941 |
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| author | M.H. Kabir M.M. Hossain M.A. Ali M.M. Uddin M.L. Ali M.Z. Hasan A. K. M. A Islam S.H. Naqib |
| author_facet | M.H. Kabir M.M. Hossain M.A. Ali M.M. Uddin M.L. Ali M.Z. Hasan A. K. M. A Islam S.H. Naqib |
| author_sort | M.H. Kabir |
| collection | DOAJ |
| description | Non-centrosymmetric germanide-based superconductors have recently attracted particular attention because of their unconventional physical properties. In the present study, we comprehensively investigated the structural and hitherto unexplored electronic, optical, mechanical, thermal, and superconducting state properties of germanide-based superconductors, MGe2 (M = V, Nb, and Ta), using the density functional theory. The obtained lattice parameters and accordingly the volume of the unit cells agree very well with the earlier reported values, indicating the high reliability of the physical properties studied. All the compounds studied herein are dynamically and mechanically stable. The compounds are brittle (ranked: NbGe2 < VGe2 < TaGe2) and elastically anisotropic in nature.The estimated hardness values of MGe2 (M = V, Nb and Ta) are found to be 16.95, 14.96 and 19.6 GPa, respectively. Different optical functions (dielectric functions, reflectivity, absorption coefficient, photoconductivity, refractive index and loss function) and thermal properties (thermal conductivity, thermal expansion coefficient, Debye temperature, specific heat and melting point) are investigated.The reflectance spectra in the visible and near UV region were found to be >50% for all these compounds, demonstrating their potential for application as coating material to reduce heating from incident electromagnetic radiation. Based on the results obtained for thermal properties and comparison with benchmark system, Y4Al12O9 and some other predicted compounds, the titled compounds could also be used as thermal barrier coating materials. Some important parameters for the understanding of the superconducting behavior, such as the Coulomb pseudopotential, London penetration depth, coherence depth, Debye temperature, electron-phonon coupling constant, and Ginzburg-Landau parameter, are also estimated, and the results obtained support that the NbGe2and TaGe2 compounds should be categorized as a type-2 superconductors. |
| first_indexed | 2024-03-12T17:41:31Z |
| format | Article |
| id | doaj.art-3d3d03cd021b47d68f0d015815ac255b |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-12T17:41:31Z |
| publishDate | 2023-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-3d3d03cd021b47d68f0d015815ac255b2023-08-04T05:47:20ZengElsevierResults in Physics2211-37972023-08-0151106701First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta)M.H. Kabir0M.M. Hossain1M.A. Ali2M.M. Uddin3M.L. Ali4M.Z. Hasan5A. K. M. A Islam6S.H. Naqib7Department of Materials Science and Engineering, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh; Advanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, BangladeshDepartment of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh; Advanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh; Corresponding authors at: Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh (M.M. Hossain); Advanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh (S.H. Naqib).Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh; Advanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, BangladeshDepartment of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh; Advanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, BangladeshDepartment of Physics, Pabna University of Science and Technology, Pabna 6600, BangladeshDepartment of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong 4318, BangladeshDepartment of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh; Department of Physics, University of Rajshahi, Rajshahi 6205, BangladeshAdvanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh; Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh; Corresponding authors at: Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh (M.M. Hossain); Advanced Computational Materials Research Laboratory, Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, Bangladesh (S.H. Naqib).Non-centrosymmetric germanide-based superconductors have recently attracted particular attention because of their unconventional physical properties. In the present study, we comprehensively investigated the structural and hitherto unexplored electronic, optical, mechanical, thermal, and superconducting state properties of germanide-based superconductors, MGe2 (M = V, Nb, and Ta), using the density functional theory. The obtained lattice parameters and accordingly the volume of the unit cells agree very well with the earlier reported values, indicating the high reliability of the physical properties studied. All the compounds studied herein are dynamically and mechanically stable. The compounds are brittle (ranked: NbGe2 < VGe2 < TaGe2) and elastically anisotropic in nature.The estimated hardness values of MGe2 (M = V, Nb and Ta) are found to be 16.95, 14.96 and 19.6 GPa, respectively. Different optical functions (dielectric functions, reflectivity, absorption coefficient, photoconductivity, refractive index and loss function) and thermal properties (thermal conductivity, thermal expansion coefficient, Debye temperature, specific heat and melting point) are investigated.The reflectance spectra in the visible and near UV region were found to be >50% for all these compounds, demonstrating their potential for application as coating material to reduce heating from incident electromagnetic radiation. Based on the results obtained for thermal properties and comparison with benchmark system, Y4Al12O9 and some other predicted compounds, the titled compounds could also be used as thermal barrier coating materials. Some important parameters for the understanding of the superconducting behavior, such as the Coulomb pseudopotential, London penetration depth, coherence depth, Debye temperature, electron-phonon coupling constant, and Ginzburg-Landau parameter, are also estimated, and the results obtained support that the NbGe2and TaGe2 compounds should be categorized as a type-2 superconductors.http://www.sciencedirect.com/science/article/pii/S2211379723004941SuperconductorsMechanical propertiesOptical propertiesThermal propertiesDensity functional theory |
| spellingShingle | M.H. Kabir M.M. Hossain M.A. Ali M.M. Uddin M.L. Ali M.Z. Hasan A. K. M. A Islam S.H. Naqib First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta) Results in Physics Superconductors Mechanical properties Optical properties Thermal properties Density functional theory |
| title | First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta) |
| title_full | First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta) |
| title_fullStr | First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta) |
| title_full_unstemmed | First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta) |
| title_short | First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta) |
| title_sort | first principles study of mechanical thermal electronic optical and superconducting properties of c40 type germanide based mge2 m v nb and ta |
| topic | Superconductors Mechanical properties Optical properties Thermal properties Density functional theory |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723004941 |
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