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Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study
Author(s) -
Boonchun Adisak,
Lambrecht Walter R. L.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046328
Subject(s) - vacancy defect , hybrid functional , band gap , semiconductor , oxygen , wide bandgap semiconductor , position (finance) , materials science , point (geometry) , condensed matter physics , physics , atomic physics , density functional theory , quantum mechanics , optoelectronics , mathematics , geometry , finance , economics
The LDA + U approach can be used essentially as a shift potential to open up the band gap of a semiconductor. This approach was previously applied to the oxygen vacancy in ZnO by Paudel and Lambrecht (PL) [Phys. Rev. B 77 , 205202 (2008)]. Here, we review the results of that approach and introduce additional refinements of the LDA + U model. Good agreement is obtained with recent hybrid functional calculations on the position of the ${\varepsilon} (2 + /0)$ transition state. A comparison of various approaches on the oxygen vacancy in ZnO is provided. The relevance of the one‐electron levels to the experiments is discussed.