GaN nanotüpün elektronik ve manyetik özellikleri üzerindeki doping etkisi: LDA ve LDA+U yöntemleri çerçevesinde bir ön inceleme.
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| Title: | GaN nanotüpün elektronik ve manyetik özellikleri üzerindeki doping etkisi: LDA ve LDA+U yöntemleri çerçevesinde bir ön inceleme. |
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| Alternate Title: | The effect of doping on the electronic and magnetic properties of GaN nanotubes: A preliminary study within the framework of LDA and LDA+U methods. |
| Authors: | Jafarova, Vusala Nabi1 vusala.cafarova@asoiu.edu.az, Rzayeva, Sevda1 rzayeva.sevda@asoiu.edu.az |
| Source: | Journal of the Faculty of Engineering & Architecture of Gazi University / Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi,. ara2025, Vol. 40 Issue 4, p2627-2634. 8p. |
| Subjects: | Density functional theory, Spintronics, Nanotubes, Magnetic properties, Ferromagnetism, Band gaps, Doping agents (Chemistry), Electronic materials |
| Abstract (English): | In this study, the structural and electromagnetic properties of GaN were simulated within the framework of Density Functional Theory (DFT) using the Local Density Approximation (LDA) method. The valence band is mainly composed of the p-orbitals of Ga and N atoms, reflecting the direct band gap nature of GaN in its wurtzite structure. The electronic and magnetic properties of both pristine wurtzite-phase GaN and Ag-doped single-walled chiral GaN nanotubes were investigated using the Local Spin Density Approximation (LSDA) within DFT, along with a semi-empirical Hubbard U correction. In Ag-doped GaN nanotube configurations, the band gap decreases as the impurity concentration increases. Total energy calculations indicate that the ferromagnetic phase is stable in doped systems. It was found that the band gap narrows and the total magnetic moment is approximately 2.0 µB in the Ag-doped nanotube system. First-principles calculations suggest that Ag-doped GaN nanotubes can exhibit ferromagnetic behavior and may be promising candidates for spintronic device applications. [ABSTRACT FROM AUTHOR] |
| Abstract (Turkish): | Bu çalışmada, GaN’nin yapısal ve elektromanyetik özellikleri, Yoğunluk Fonksiyonel Teorisi (DFT) kapsamında LDA yöntemi kullanılarak simüle edilmiştir. Valans bandı, ağırlıklı olarak Ga ve N atomlarının p-orbitalleri tarafından oluşturulmuş olup, wurtzite yapısındaki GaN’nin doğrudan bant aralığı karakterini ortaya koymaktadır. Wurtzite fazındaki GaN ile Ag katkılı tek duvarlı kiral GaN nanotüplerinin elektronik ve manyetik özellikleri, DFT’nin Yerel Spin Yoğunluğu Yaklaşımı (LSDA) ve yarı-deneysel Hubbard U düzeltmesi ile incelenmiştir. Ag katkılı GaN nanotüp konfigürasyonlarında, safsızlık konsantrasyonunun artmasıyla birlikte bant aralığı azalmaktadır. Toplam enerji hesaplamaları, katkılı sistemlerde ferromanyetik fazın kararlı olduğunu göstermektedir. Ag katkılı nanotüp sisteminde bant aralığının daraldığı ve toplam manyetik momentin yaklaşık 2,0 µB olduğu belirlenmiştir. İlk prensip hesaplamaları, Ag katkılı GaN nanotüplerinin ferromanyetik özellik kazanabileceğini ve bu yapıların spintronik aygıtlar için potansiyel adaylar olduğunu ortaya koymaktadır. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of the Faculty of Engineering & Architecture of Gazi University / Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi, is the property of Gazi University, Faculty of Engineering & Architecture and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: GaN nanotüpün elektronik ve manyetik özellikleri üzerindeki doping etkisi: LDA ve LDA+U yöntemleri çerçevesinde bir ön inceleme. – Name: TitleAlt Label: Alternate Title Group: TiAlt Data: The effect of doping on the electronic and magnetic properties of GaN nanotubes: A preliminary study within the framework of LDA and LDA+U methods. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Jafarova%2C+Vusala+Nabi%22">Jafarova, Vusala Nabi</searchLink><relatesTo>1</relatesTo><i> vusala.cafarova@asoiu.edu.az</i><br /><searchLink fieldCode="AR" term="%22Rzayeva%2C+Sevda%22">Rzayeva, Sevda</searchLink><relatesTo>1</relatesTo><i> rzayeva.sevda@asoiu.edu.az</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+the+Faculty+of+Engineering+%26+Architecture+of+Gazi+University+%2F+Gazi+Üniversitesi+Mühendislik+Mimarlık+Fakültesi+Dergisi%2C%22">Journal of the Faculty of Engineering & Architecture of Gazi University / Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi,</searchLink>. ara2025, Vol. 40 Issue 4, p2627-2634. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Spintronics%22">Spintronics</searchLink><br /><searchLink fieldCode="DE" term="%22Nanotubes%22">Nanotubes</searchLink><br /><searchLink fieldCode="DE" term="%22Magnetic+properties%22">Magnetic properties</searchLink><br /><searchLink fieldCode="DE" term="%22Ferromagnetism%22">Ferromagnetism</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+materials%22">Electronic materials</searchLink> – Name: Abstract Label: Abstract (English) Group: Ab Data: In this study, the structural and electromagnetic properties of GaN were simulated within the framework of Density Functional Theory (DFT) using the Local Density Approximation (LDA) method. The valence band is mainly composed of the p-orbitals of Ga and N atoms, reflecting the direct band gap nature of GaN in its wurtzite structure. The electronic and magnetic properties of both pristine wurtzite-phase GaN and Ag-doped single-walled chiral GaN nanotubes were investigated using the Local Spin Density Approximation (LSDA) within DFT, along with a semi-empirical Hubbard U correction. In Ag-doped GaN nanotube configurations, the band gap decreases as the impurity concentration increases. Total energy calculations indicate that the ferromagnetic phase is stable in doped systems. It was found that the band gap narrows and the total magnetic moment is approximately 2.0 µB in the Ag-doped nanotube system. First-principles calculations suggest that Ag-doped GaN nanotubes can exhibit ferromagnetic behavior and may be promising candidates for spintronic device applications. [ABSTRACT FROM AUTHOR] – Name: Abstract Label: Abstract (Turkish) Group: Ab Data: Bu çalışmada, GaN’nin yapısal ve elektromanyetik özellikleri, Yoğunluk Fonksiyonel Teorisi (DFT) kapsamında LDA yöntemi kullanılarak simüle edilmiştir. Valans bandı, ağırlıklı olarak Ga ve N atomlarının p-orbitalleri tarafından oluşturulmuş olup, wurtzite yapısındaki GaN’nin doğrudan bant aralığı karakterini ortaya koymaktadır. Wurtzite fazındaki GaN ile Ag katkılı tek duvarlı kiral GaN nanotüplerinin elektronik ve manyetik özellikleri, DFT’nin Yerel Spin Yoğunluğu Yaklaşımı (LSDA) ve yarı-deneysel Hubbard U düzeltmesi ile incelenmiştir. Ag katkılı GaN nanotüp konfigürasyonlarında, safsızlık konsantrasyonunun artmasıyla birlikte bant aralığı azalmaktadır. Toplam enerji hesaplamaları, katkılı sistemlerde ferromanyetik fazın kararlı olduğunu göstermektedir. Ag katkılı nanotüp sisteminde bant aralığının daraldığı ve toplam manyetik momentin yaklaşık 2,0 µB olduğu belirlenmiştir. İlk prensip hesaplamaları, Ag katkılı GaN nanotüplerinin ferromanyetik özellik kazanabileceğini ve bu yapıların spintronik aygıtlar için potansiyel adaylar olduğunu ortaya koymaktadır. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of the Faculty of Engineering & Architecture of Gazi University / Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi, is the property of Gazi University, Faculty of Engineering & Architecture and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.17341/gazimmfd.1625213 Languages: – Code: tur Text: Turkish PhysicalDescription: Pagination: PageCount: 8 StartPage: 2627 Subjects: – SubjectFull: Density functional theory Type: general – SubjectFull: Spintronics Type: general – SubjectFull: Nanotubes Type: general – SubjectFull: Magnetic properties Type: general – SubjectFull: Ferromagnetism Type: general – SubjectFull: Band gaps Type: general – SubjectFull: Doping agents (Chemistry) Type: general – SubjectFull: Electronic materials Type: general Titles: – TitleFull: GaN nanotüpün elektronik ve manyetik özellikleri üzerindeki doping etkisi: LDA ve LDA+U yöntemleri çerçevesinde bir ön inceleme. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Jafarova, Vusala Nabi – PersonEntity: Name: NameFull: Rzayeva, Sevda IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 12 Text: ara2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 13001884 Numbering: – Type: volume Value: 40 – Type: issue Value: 4 Titles: – TitleFull: Journal of the Faculty of Engineering & Architecture of Gazi University / Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi, Type: main |
| ResultId | 1 |
