Oxygen Vacancy in ZnO-\(w\) Phase: Pseudohybrid Hubbard Density Functional Study

The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc \(3d\) shell with oxygen \(2p\) shell, a problem shown for most transition metal chalcogenides. This problem can be partially overcome by using LDA+\(U\) (or, GGA+\(U\)) methodology. Howe...

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Veröffentlicht in:	arXiv.org 2020-05
Hauptverfasser:	Vrubel, Ivan I, Pervishko, Anastasiia A, Yudin, Dmitry, Sanyal, Biplab, Eriksson, Olle, Rodnyi, Piotr A
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Conduction bands Current carriers Density Electron gas Electronic structure Energy gap Lattice parameters Lattice vacancies Mathematical analysis Oxygen Transition metal compounds Zinc oxide Zinc oxides
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