Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA)+U methods

In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory (DFT). The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum...

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Veröffentlicht in:	Solid state communications Jg. 325; S. 114166
Hauptverfasser:	Jafarova, V.N., Orudzhev, G.S.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier Ltd 01.02.2021
Schlagworte:	DFT Electronic properties GGA Hubbard U LDA Structural ZnO GGA Electronic properties DFT Structural LDA Hubbard U ZnO
ISSN:	0038-1098, 1879-2766
Online-Zugang:	Volltext
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Abstract	In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory (DFT). The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum Wise within LDA (GGA) and LDA (GGA)+U methods by Fritz-Haber-Institute (FHI) pseudopotentials. The calculated band gaps using Hubbard U semiempirical corrections are in agreement with previous experimental works and shows both the valence band maximum and conduction band minimum located at the Γ point of the Brillouin zone (BZ).
AbstractList	In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory (DFT). The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum Wise within LDA (GGA) and LDA (GGA)+U methods by Fritz-Haber-Institute (FHI) pseudopotentials. The calculated band gaps using Hubbard U semiempirical corrections are in agreement with previous experimental works and shows both the valence band maximum and conduction band minimum located at the Γ point of the Brillouin zone (BZ).
ArticleNumber	114166
Author	Jafarova, V.N. Orudzhev, G.S.
Author_xml	– sequence: 1 givenname: V.N. surname: Jafarova fullname: Jafarova, V.N. email: vcafarova@beu.edu.az, vina246@rambler.ru organization: Institute of Physics ANAS, Baku, AZ, 1143, Azerbaijan – sequence: 2 givenname: G.S. surname: Orudzhev fullname: Orudzhev, G.S. organization: Institute of Physics ANAS, Baku, AZ, 1143, Azerbaijan
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Snippet	In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory...
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Title	Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA)+U methods
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