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

文献类型:期刊论文

作者G. Y. Huang ; C. Y. Wang ; J. T. Wang
刊名Computer Physics Communications
出版日期2012
卷号183期号:8页码:1749-1752
关键词Band-gap problems LDA plus U and GGA plus U ZnO First-principles augmented-wave method
ISSN号0010-4655
中文摘要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. (C) 2012 Elsevier B.V. All rights reserved.
原文出处://WOS:000304384500022
公开日期2013-02-05
源URL[http://ir.imr.ac.cn/handle/321006/60008]  
专题金属研究所_中国科学院金属研究所
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G. Y. Huang,C. Y. Wang,J. T. Wang. Detailed check of the LDA plus U and GGA plus U corrected method for defect calculations in wurtzite ZnO[J]. Computer Physics Communications,2012,183(8):1749-1752.
APA G. Y. Huang,C. Y. Wang,&J. T. Wang.(2012).Detailed check of the LDA plus U and GGA plus U corrected method for defect calculations in wurtzite ZnO.Computer Physics Communications,183(8),1749-1752.
MLA G. Y. Huang,et al."Detailed check of the LDA plus U and GGA plus U corrected method for defect calculations in wurtzite ZnO".Computer Physics Communications 183.8(2012):1749-1752.

入库方式: OAI收割

来源:金属研究所

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