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research article

Li-related defects in ZnO : hybrid functional calculations

Carvalho, A.
•
Alkauskas, A.
•
Pasquarello, Alfredo  
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2009
Physica B: Condensed Matter

Hybrid density functional calculations are used to model substitutional lithium (LiZn) and interstitial lithium (Lii) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functional scheme which lead to a severe band gap underestimation. It is found that the acceptor level of LiZn is deeper than has been predicted by local density functional calculations. Further, we compare the defect formation energies obtained using the two methodologies. It is shown that is the dominant form in Zn-rich and O-rich p-type material, but is still more stable than Lii in O-rich n-type material.

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Type
research article
DOI
10.1016/j.physb.2009.08.165
Web of Science ID

WOS:000276029300081

Author(s)
Carvalho, A.
Alkauskas, A.
Pasquarello, Alfredo  
Tagantsev, A.  
Setter, N.  
Date Issued

2009

Published in
Physica B: Condensed Matter
Volume

404

Issue

23-24

Start page

4797

End page

4799

Subjects

ZnO

•

Doping

•

Lithium

•

Theory

•

Hybrid functionals

•

ZnO

•

Doping

•

Lithium

•

Theory

•

Hybrid functionals

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
LC  
Available on Infoscience
October 14, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43691
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