Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT
This study explores the effects of sodium (Na) doping on the electronic and elastic properties of armchair beryllium oxide nanotubes (aBeONTs) (n, n) (n = 6, 7) exploiting density functional theory (DFT). Na doping significantly alters the electronic and elastic properties of the aBeONTs. The increa...
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| Format: | Article |
| Language: | English |
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Wiley
2025-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/acmp/5592060 |
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| author | Zahra Aminzadeh Gohary Farzad Ahmadian Hojat Allah Badehian Arash Boochani |
| author_facet | Zahra Aminzadeh Gohary Farzad Ahmadian Hojat Allah Badehian Arash Boochani |
| author_sort | Zahra Aminzadeh Gohary |
| collection | DOAJ |
| description | This study explores the effects of sodium (Na) doping on the electronic and elastic properties of armchair beryllium oxide nanotubes (aBeONTs) (n, n) (n = 6, 7) exploiting density functional theory (DFT). Na doping significantly alters the electronic and elastic properties of the aBeONTs. The increase in cohesive energy is attributed to Na modifying the electronic structure, creating ionic interactions, and optimizing the nanotube’s geometry and energy state. Na doping also metalizes aBeONTs by introducing charge carriers into the nanotube structure. In addition, despite Na’s paramagnetic properties, there is no difference between spin-polarized and unpolarized elastic constants in Na-doped aBeONTs due to weak magnetic interactions. Na doping decreases the elastic moduli due to factors like atomic size, electronegativity, and intrinsic mechanical properties of the elements. Young’s modulus remains higher in nanotubes than the bulk modulus due to nanostructure effects and quantum confinement. Last but not least, positive and negative Poisson’s coefficients indicate auxetic behavior in specific directions. |
| format | Article |
| id | doaj-art-6abc8bc4b8b64abfb44c94493d2d5453 |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-6abc8bc4b8b64abfb44c94493d2d54532025-08-20T03:42:57ZengWileyAdvances in Condensed Matter Physics1687-81242025-01-01202510.1155/acmp/5592060Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFTZahra Aminzadeh Gohary0Farzad Ahmadian1Hojat Allah Badehian2Arash Boochani3Department of PhysicsDepartment of PhysicsDepartment of ScienceDepartment of PhysicsThis study explores the effects of sodium (Na) doping on the electronic and elastic properties of armchair beryllium oxide nanotubes (aBeONTs) (n, n) (n = 6, 7) exploiting density functional theory (DFT). Na doping significantly alters the electronic and elastic properties of the aBeONTs. The increase in cohesive energy is attributed to Na modifying the electronic structure, creating ionic interactions, and optimizing the nanotube’s geometry and energy state. Na doping also metalizes aBeONTs by introducing charge carriers into the nanotube structure. In addition, despite Na’s paramagnetic properties, there is no difference between spin-polarized and unpolarized elastic constants in Na-doped aBeONTs due to weak magnetic interactions. Na doping decreases the elastic moduli due to factors like atomic size, electronegativity, and intrinsic mechanical properties of the elements. Young’s modulus remains higher in nanotubes than the bulk modulus due to nanostructure effects and quantum confinement. Last but not least, positive and negative Poisson’s coefficients indicate auxetic behavior in specific directions.http://dx.doi.org/10.1155/acmp/5592060 |
| spellingShingle | Zahra Aminzadeh Gohary Farzad Ahmadian Hojat Allah Badehian Arash Boochani Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT Advances in Condensed Matter Physics |
| title | Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT |
| title_full | Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT |
| title_fullStr | Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT |
| title_full_unstemmed | Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT |
| title_short | Structural, Electronic, and Elastic Properties of Sodium-Doped BeO Nanotubes Using DFT |
| title_sort | structural electronic and elastic properties of sodium doped beo nanotubes using dft |
| url | http://dx.doi.org/10.1155/acmp/5592060 |
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