DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study
In this article, we investigated the structural, electronic, mechanical, optical, and superconducting state properties of the trichalcogenides, MTe3(M = Hf, Zr) compounds using the density functional theory. Electronic energy dispersion curves demonstrate that the title compounds are metallic in nat...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2023-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0160012 |
| _version_ | 1827821741566590976 |
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| author | F. Rahman M. M. Ali M. A. Ali M. M. Uddin S. H. Naqib M. M. Hossain |
| author_facet | F. Rahman M. M. Ali M. A. Ali M. M. Uddin S. H. Naqib M. M. Hossain |
| author_sort | F. Rahman |
| collection | DOAJ |
| description | In this article, we investigated the structural, electronic, mechanical, optical, and superconducting state properties of the trichalcogenides, MTe3(M = Hf, Zr) compounds using the density functional theory. Electronic energy dispersion curves demonstrate that the title compounds are metallic in nature, with a significant contribution from the Te atom. The technologically important mechanical properties (stiffness constant, elastic moduli, brittle/ductile behavior, Poisson’s ratio, elastic anisotropy, machinability index, and hardness) are thoroughly examined and addressed. The value of Pugh’s ratio indicates the ductility (brittleness) of ZrTe3 (HfTe3). The Vickers hardness value is 0.86 and 0.54 GPa for MTe3 (M = Hf, Zr), respectively, which confirms their softness. The value of lattice thermal conductivity (in W m−1 K−1) for HfTe3 (3.64) and ZrTe3 (2.36) is low due to significant phonon scattering as confirmed by the Grüneisen parameter study. The optical constants were computed, which confirmed the strong optical anisotropy of MTe3 (M = Hf, Zr). For ZrTe3, with the electric field polarization along the [100] direction, the highest reflectivity (51.36%) is obtained compared to HfTe3 (45.21%). This shows promise for application as a radiative heat reflector of these two compounds. The superconducting state properties, such as London penetration depth, coherence length, Ginzburg–Landau parameter, and electron–phonon coupling parameters are estimated and discussed. The value of electron–phonon coupling parameters suggests that both compounds are moderately coupled superconductors. |
| first_indexed | 2024-03-12T01:48:22Z |
| format | Article |
| id | doaj.art-7590f188f46141ca8c12b403346afe2a |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-12T01:48:22Z |
| publishDate | 2023-08-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-7590f188f46141ca8c12b403346afe2a2023-09-08T16:03:30ZengAIP Publishing LLCAIP Advances2158-32262023-08-01138085126085126-1610.1063/5.0160012DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive studyF. Rahman0M. M. Ali1M. A. Ali2M. M. Uddin3S. H. Naqib4M. M. Hossain5Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, BangladeshDepartment of Physics, American International University-Bangladesh (AIUB), 408/1, Kuratoli, Khilkhet, Dhaka 1229, BangladeshDepartment of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, BangladeshDepartment of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram 4349, BangladeshAdvanced 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, BangladeshIn this article, we investigated the structural, electronic, mechanical, optical, and superconducting state properties of the trichalcogenides, MTe3(M = Hf, Zr) compounds using the density functional theory. Electronic energy dispersion curves demonstrate that the title compounds are metallic in nature, with a significant contribution from the Te atom. The technologically important mechanical properties (stiffness constant, elastic moduli, brittle/ductile behavior, Poisson’s ratio, elastic anisotropy, machinability index, and hardness) are thoroughly examined and addressed. The value of Pugh’s ratio indicates the ductility (brittleness) of ZrTe3 (HfTe3). The Vickers hardness value is 0.86 and 0.54 GPa for MTe3 (M = Hf, Zr), respectively, which confirms their softness. The value of lattice thermal conductivity (in W m−1 K−1) for HfTe3 (3.64) and ZrTe3 (2.36) is low due to significant phonon scattering as confirmed by the Grüneisen parameter study. The optical constants were computed, which confirmed the strong optical anisotropy of MTe3 (M = Hf, Zr). For ZrTe3, with the electric field polarization along the [100] direction, the highest reflectivity (51.36%) is obtained compared to HfTe3 (45.21%). This shows promise for application as a radiative heat reflector of these two compounds. The superconducting state properties, such as London penetration depth, coherence length, Ginzburg–Landau parameter, and electron–phonon coupling parameters are estimated and discussed. The value of electron–phonon coupling parameters suggests that both compounds are moderately coupled superconductors.http://dx.doi.org/10.1063/5.0160012 |
| spellingShingle | F. Rahman M. M. Ali M. A. Ali M. M. Uddin S. H. Naqib M. M. Hossain DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study AIP Advances |
| title | DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study |
| title_full | DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study |
| title_fullStr | DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study |
| title_full_unstemmed | DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study |
| title_short | DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study |
| title_sort | dft approach into the physical properties of mte3 m hf zr superconductors a comprehensive study |
| url | http://dx.doi.org/10.1063/5.0160012 |
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