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  4. Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals
 
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2014
Journal Article
Title

Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

Abstract
We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide systems which focuses on the electronic defect states within the band gap. A comparison of these electronic levels reveals that the hybrid functionals PBE0, HSE06, or B3LYP agree with a self-interaction corrected (SIC) local-density-approximation functional on occupied defect levels when similar treatments of the self-interaction are considered. However, for unoccupied levels, the hybrid functionals and the SIC approach lead to very different predictions. We show that a prerequisite for the determination of the energetic position of subgap states in these oxides is that a functional needs to predict correctly the electronic band structure over a wide energy range and not just close to the band gap. We conclude that for accurate defect levels, an adequate treatment of the self-interaction problem is required especially in the presence of nearby metal-metal interactions.
Author(s)
Körner, W.
Urban, D.F.
Ramo, D.M.
Bristowe, P.D.
Elsässer, C.
Journal
Physical Review. B  
Project(s)
ORAMA  
Funder
European Commission EC  
Open Access
File(s)
Download (259.72 KB)
DOI
10.24406/publica-r-238193
10.1103/PhysRevB.90.195142
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • amorph

  • subgap level

  • defect states

  • hybrid functionals

  • a-TCO

  • AOS

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