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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 | |
| 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 |
| 推荐引用方式 GB/T 7714 | 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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