First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu
The structural, elastic, electronic, thermoelectric, and thermal properties of ZnCu were investigated using Density Functional Theory (DFT). The Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional within the Generalized Gradient Approximation (GGA) was employed in the Quantum ESPRESSO pack...
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Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2025-05-01
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| Series: | Bibechana |
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| Online Access: | https://www.nepjol.info/index.php/BIBECHANA/article/view/79223 |
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| author | Shashit Kumar Yadav Subash Dahal Bhupal Guragain |
| author_facet | Shashit Kumar Yadav Subash Dahal Bhupal Guragain |
| author_sort | Shashit Kumar Yadav |
| collection | DOAJ |
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The structural, elastic, electronic, thermoelectric, and thermal properties of ZnCu were investigated using Density Functional Theory (DFT). The Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional within the Generalized Gradient Approximation (GGA) was employed in the Quantum ESPRESSO package for the purpose. The ZnCu compound was found to be both mechanically and dynamically stable. Analysis of its elastic and electronic properties reveals that ZnCu is mechanically stable, anisotropic, and exhibits metallic behavior. Furthermore, thermoelectric property analysis indicates that ZnCu achieves its highest power factor at 300 K. The study of thermodynamic properties suggests that ZnCu retains mechanical stability at elevated temperatures. Additionally, the specific heat capacity shows a significant increase at low temperatures and approaches a constant value at high temperatures,
consistent with phonon excitation behavior.
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| format | Article |
| id | doaj-art-409c0300a04a40f59f7cb2f4fea81732 |
| institution | DOAJ |
| issn | 2091-0762 2382-5340 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University |
| record_format | Article |
| series | Bibechana |
| spelling | doaj-art-409c0300a04a40f59f7cb2f4fea817322025-08-20T03:16:16ZengDepartment of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan UniversityBibechana2091-07622382-53402025-05-0122210.3126/bibechana.v22i2.79223First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCuShashit Kumar Yadav0Subash Dahal1Bhupal Guragain2Department of Physics, MMAMC, Biratnagar, NepalDepartment of Physics, MMAMC, Biratnagar, NepalDepartment of Physics, MMAMC, Biratnagar, Nepal The structural, elastic, electronic, thermoelectric, and thermal properties of ZnCu were investigated using Density Functional Theory (DFT). The Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional within the Generalized Gradient Approximation (GGA) was employed in the Quantum ESPRESSO package for the purpose. The ZnCu compound was found to be both mechanically and dynamically stable. Analysis of its elastic and electronic properties reveals that ZnCu is mechanically stable, anisotropic, and exhibits metallic behavior. Furthermore, thermoelectric property analysis indicates that ZnCu achieves its highest power factor at 300 K. The study of thermodynamic properties suggests that ZnCu retains mechanical stability at elevated temperatures. Additionally, the specific heat capacity shows a significant increase at low temperatures and approaches a constant value at high temperatures, consistent with phonon excitation behavior. https://www.nepjol.info/index.php/BIBECHANA/article/view/79223ZnCu compoundQuantum Espressoelectronic propertiesphonopythermoelectric properties |
| spellingShingle | Shashit Kumar Yadav Subash Dahal Bhupal Guragain First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu Bibechana ZnCu compound Quantum Espresso electronic properties phonopy thermoelectric properties |
| title | First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu |
| title_full | First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu |
| title_fullStr | First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu |
| title_full_unstemmed | First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu |
| title_short | First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu |
| title_sort | first principles calculations of mechanical electronic thermoelectric and thermal properties of zncu |
| topic | ZnCu compound Quantum Espresso electronic properties phonopy thermoelectric properties |
| url | https://www.nepjol.info/index.php/BIBECHANA/article/view/79223 |
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