Detailed check of the LDA+U and GGA+U corrected method for defect calculations in wurtzite ZnO

Based on a detailed check of the LDA+U and GGA+U corrected methods, we found that the transition energy levels depend almost linearly on the effective U parameter. GGA+U seems to be better than LDA+U, with effective U parameter of about 5.0 eV. However, though the results between LDA and GGA are ver...

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Bibliographic Details
Published in:Computer physics communications 2012-08, Vol.183 (8), p.1749-1752
Main Authors: Huang, Gui-Yang, Wang, Chong-Yu, Wang, Jian-Tao
Format: Article
Language:English
Subjects:
Band-gap problems
First-principles
LDA + U and GGA + U
ZnO
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Summary:Based on a detailed check of the LDA+U and GGA+U corrected methods, we found that the transition energy levels depend almost linearly on the effective U parameter. GGA+U seems to be better than LDA+U, with effective U parameter of about 5.0 eV. However, though the results between LDA and GGA are very different before correction, the corrected transition energy levels spread less than 0.3 eV. These more or less consistent results indicate the necessity and validity of LDA+U and GGA+U correction.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2012.03.017