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.
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]
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Database:	Engineering Source

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Abstract:	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]
ISSN:	13001884
DOI:	10.17341/gazimmfd.1625213