Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach

A hybrid density functional study based on a periodic approach with localized atomic orbital basis functions has been performed in order to compute the optical and thermodynamic transition levels between different charge states of defect impurities in bulk ZnO. The theoretical approach presented all...

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Veröffentlicht in:	The Journal of chemical physics 2010-10, Vol.133 (14), p.144512-144512
Hauptverfasser:	Gallino, Federico, Pacchioni, Gianfranco, Di Valentin, Cristiana
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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