Journal
PHYSICAL REVIEW LETTERS
Volume 104, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.104.136401
Keywords
-
Categories
Funding
- GENCI [x2009096017]
- European Community [211956]
- MALM from the Portuguese FCT [TDC/FIS/73578/2006]
- French ANR [ANR-08-CEXC8-008-01]
- EDF/ANR CIFRE
Ask authors/readers for more resources
We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al, In)O-2, the first p-type and bipolar transparent conductive oxides. We show that a self-consistent GW approximation gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available