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Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential

H Dixit, R Saniz, Stefaan Cottenier UGent, D Lamoen and B Partoens (2012) JOURNAL OF PHYSICS-CONDENSED MATTER. 24(20).
abstract
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
THIN-FILMS, SEMICONDUCTORS, ELECTRICAL-CONDUCTION, DENSITY-FUNCTIONAL THEORY, ENERGY, CUALO2, GAP
journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
J. Phys.-Condes. Matter
volume
24
issue
20
article_number
205503
pages
9 pages
Web of Science type
Article
Web of Science id
000303507100009
JCR category
PHYSICS, CONDENSED MATTER
JCR impact factor
2.355 (2012)
JCR rank
20/68 (2012)
JCR quartile
2 (2012)
ISSN
0953-8984
DOI
10.1088/0953-8984/24/20/205503
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
2961324
handle
http://hdl.handle.net/1854/LU-2961324
date created
2012-07-12 10:15:32
date last changed
2012-07-13 09:49:15
@article{2961324,
  abstract     = {We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.},
  articleno    = {205503},
  author       = {Dixit, H and Saniz, R and Cottenier, Stefaan and Lamoen, D and Partoens, B},
  issn         = {0953-8984},
  journal      = {JOURNAL OF PHYSICS-CONDENSED MATTER},
  keyword      = {THIN-FILMS,SEMICONDUCTORS,ELECTRICAL-CONDUCTION,DENSITY-FUNCTIONAL THEORY,ENERGY,CUALO2,GAP},
  language     = {eng},
  number       = {20},
  pages        = {9},
  title        = {Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential},
  url          = {http://dx.doi.org/10.1088/0953-8984/24/20/205503},
  volume       = {24},
  year         = {2012},
}

Chicago
Dixit, H, R Saniz, Stefaan Cottenier, D Lamoen, and B Partoens. 2012. “Electronic Structure of Transparent Oxides with the Tran-Blaha Modified Becke-Johnson Potential.” Journal of Physics-condensed Matter 24 (20).
APA
Dixit, H., Saniz, R., Cottenier, S., Lamoen, D., & Partoens, B. (2012). Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential. JOURNAL OF PHYSICS-CONDENSED MATTER, 24(20).
Vancouver
1.
Dixit H, Saniz R, Cottenier S, Lamoen D, Partoens B. Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential. JOURNAL OF PHYSICS-CONDENSED MATTER. 2012;24(20).
MLA
Dixit, H, R Saniz, Stefaan Cottenier, et al. “Electronic Structure of Transparent Oxides with the Tran-Blaha Modified Becke-Johnson Potential.” JOURNAL OF PHYSICS-CONDENSED MATTER 24.20 (2012): n. pag. Print.