Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications
Abstract The Pseudopotential method coupled with plane waves implemented in the quantum espresso code was used in the prediction of the structural parameters and elastic constants of SrCuX (X = P, Sb) materials. The obtained results of lattice parameters and bulk modulus at equilibrium agree well wi...
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| Format: | Article |
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Nature Portfolio
2025-02-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-88280-1 |
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| author | N. Bioud N. Benchiheub A. Benamrani M. A. Ghebouli M. Fatmi Faisal Katib Alanazi R. Yekhlef |
| author_facet | N. Bioud N. Benchiheub A. Benamrani M. A. Ghebouli M. Fatmi Faisal Katib Alanazi R. Yekhlef |
| author_sort | N. Bioud |
| collection | DOAJ |
| description | Abstract The Pseudopotential method coupled with plane waves implemented in the quantum espresso code was used in the prediction of the structural parameters and elastic constants of SrCuX (X = P, Sb) materials. The obtained results of lattice parameters and bulk modulus at equilibrium agree well with their experimental and theoretical data cited in the literature. The calculated Young’s modulus of SrCuX (X = P, Sb) aggregate thermoelectric materials are 109.25 GPa and 78.22 GPa, while their Debye temperatures are 364.2 K and 261.8 K. The vibration energy of phonons is 24.14 kJ/mol and 23.37 kJ/mol for SrCuP and SrCuSb. Our thermodynamic parameters increase monotonically with temperatures for both SrCuP and SrCuSb materials. To the best of our knowledge, there are no data available in the literature on the elastic and thermodynamic parameters of SrCuX (X = P, Sb) compounds, then our results are prediction. The absence of virtual phonon frequencies indicates high dynamic stability in both materials, with a band gap about 1 THz between optical and acoustic phonons in SrCuP and SrCuSb. |
| format | Article |
| id | doaj-art-b894580c93414ecca1e415b8e4222320 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-b894580c93414ecca1e415b8e42223202025-02-09T12:31:35ZengNature PortfolioScientific Reports2045-23222025-02-0115111110.1038/s41598-025-88280-1Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applicationsN. Bioud0N. Benchiheub1A. Benamrani2M. A. Ghebouli3M. Fatmi4Faisal Katib Alanazi5R. Yekhlef6Faculty of Sciences and Technology, University of Mohamed El Bachir El Ibrahimi-Bordj Bou ArreridjLaboratory of Materials Physics, Radiation and Nanostructures (LPMRN), University of Mohamed El Bachir El Ibrahimi-Bordj Bou ArreridjLaboratory of Materials Physics, Radiation and Nanostructures (LPMRN), University of Mohamed El Bachir El Ibrahimi-Bordj Bou ArreridjResearch Unit On Emerging Materials (RUEM), University Ferhat Abbas of Setif 1Research Unit On Emerging Materials (RUEM), University Ferhat Abbas of Setif 1Department of Physics, College of Sciences, Northern Border UniversityResearch Center in Industrial Technologies CRTIAbstract The Pseudopotential method coupled with plane waves implemented in the quantum espresso code was used in the prediction of the structural parameters and elastic constants of SrCuX (X = P, Sb) materials. The obtained results of lattice parameters and bulk modulus at equilibrium agree well with their experimental and theoretical data cited in the literature. The calculated Young’s modulus of SrCuX (X = P, Sb) aggregate thermoelectric materials are 109.25 GPa and 78.22 GPa, while their Debye temperatures are 364.2 K and 261.8 K. The vibration energy of phonons is 24.14 kJ/mol and 23.37 kJ/mol for SrCuP and SrCuSb. Our thermodynamic parameters increase monotonically with temperatures for both SrCuP and SrCuSb materials. To the best of our knowledge, there are no data available in the literature on the elastic and thermodynamic parameters of SrCuX (X = P, Sb) compounds, then our results are prediction. The absence of virtual phonon frequencies indicates high dynamic stability in both materials, with a band gap about 1 THz between optical and acoustic phonons in SrCuP and SrCuSb.https://doi.org/10.1038/s41598-025-88280-1Ab-initio calculationsElastic propertiesSrCuX (X = P, Sb) thermoelectric materialsThermo_pw packageThermodynamic properties |
| spellingShingle | N. Bioud N. Benchiheub A. Benamrani M. A. Ghebouli M. Fatmi Faisal Katib Alanazi R. Yekhlef Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications Scientific Reports Ab-initio calculations Elastic properties SrCuX (X = P, Sb) thermoelectric materials Thermo_pw package Thermodynamic properties |
| title | Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications |
| title_full | Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications |
| title_fullStr | Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications |
| title_full_unstemmed | Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications |
| title_short | Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications |
| title_sort | predicted thermodynamic structural and elastic properties of srcup and srcusb for thermoelectric applications |
| topic | Ab-initio calculations Elastic properties SrCuX (X = P, Sb) thermoelectric materials Thermo_pw package Thermodynamic properties |
| url | https://doi.org/10.1038/s41598-025-88280-1 |
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