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
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Zusammenfassung: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).
ISSN:0038-1098
1879-2766
DOI:10.1016/j.ssc.2020.114166