DOI: 10.1002/pssb.201046327. Which electronic structure method for the study of defects: A commentary

Which electronic structure method for the study of defects: A commentary

10.1002/pssb.201046327

Crossref journal-article

Wiley

physica status solidi (b) (311)

Abstract

AbstractA historic perspective is provided to the choice of methodologies for point defects in semiconductors. A summary and commentary on the highlights of the CECAM workshop: “Which electronic structure method for the study of defects?” is given, attempting to provide a link between the different contributions. To this purpose different themes running through the compilation are identified and rather than discussing individual contributions one by one, the discussion is focused around these themes. The first theme is the problem of correcting for finite size effects. The second theme is the problem of the underestimate of the band gaps and how to correct for it in defect calculations. The third theme is the self‐interaction error of local density approximation (LDA) and its repercussions for polaronic defects. The fourth theme is progress in methods beyond LDA that are becoming applicable to point defects, either for ground states or excited state properties.

Bibliography

Lambrecht, W. R. L. (2010). Which electronic structure method for the study of defects: A commentary. Physica Status Solidi (b), 248(7), 1547â1558. Portico.

Authors 1

Walter R. L. Lambrecht (first)

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Dates

Type	When
Created	15 years ago (Aug. 16, 2010, 5:52 p.m.)
Deposited	1 year, 10 months ago (Oct. 8, 2023, 2:15 p.m.)
Indexed	1 year, 10 months ago (Oct. 15, 2023, 10:14 p.m.)
Issued	15 years ago (Aug. 16, 2010)
Published	15 years ago (Aug. 16, 2010)
Published Online	15 years ago (Aug. 16, 2010)
Published Print	14 years, 1 month ago (July 1, 2011)

Funders 0

None

BibTeX

@article{Lambrecht_2010, title={Which electronic structure method for the study of defects: A commentary}, volume={248}, ISSN={1521-3951}, url={http://dx.doi.org/10.1002/pssb.201046327}, DOI={10.1002/pssb.201046327}, number={7}, journal={physica status solidi (b)}, publisher={Wiley}, author={Lambrecht, Walter R. L.}, year={2010}, month=aug, pages={1547–1558} }

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