Electronic structure of Co doped ZnO from the \textit{GW} perspective

In transition metal doped ZnO, the energy position of dopant 3\(d\) states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the energy position of Co-3\(d\) states in Co doped ZnO differ...

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Bibliographic Details
Published in:arXiv.org 2013-05
Main Authors: Sarsari, I Abdolhosseini, Pemmaraju, C D, Salamati, H, Sanvito, S
Format: Article
Language:English
Subjects:
Conduction bands
Density functional theory
Eigenvalues
Electronic structure
Ferromagnetism
Transition metals
Wave functions
Wurtzite
Zinc oxide
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Summary:In transition metal doped ZnO, the energy position of dopant 3\(d\) states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the energy position of Co-3\(d\) states in Co doped ZnO differ substantially depending upon the choice of exchange-correlation functional. In this work we investigate many-body \(GW\) corrections on top of DFT\(+U\) and hybrid-DFT groundstates to provide a theoretical benchmark for the quasiparticle energies in wurtzite ZnO:Co. Both single shot \(G_0W_0\) as well as partially self-consistent \(GW_0\) wherein the wavefunctions are held fixed at the DFT level but the eigenvalues in G are iterated, are considered. The predicted energy position of the minority spin Co-\(t_2\) states is 3.0-3.6 eV above the ZnO conduction band minimum which is closer to hybrid-DFT based estimates.
ISSN:2331-8422
DOI:10.48550/arxiv.1305.5889