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

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	Detailed check of the LDA plus U and GGA plus U corrected method for defect calculations in wurtzite ZnO
	G. Y. Huang; C. Y. Wang; J. T. Wang
	2012
Source Publication	Computer Physics Communications
ISSN	0010-4655
Volume	183 Issue:8 Pages:1749-1752
Abstract	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.
description.department	[huang, gui-yang; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wang, jian-tao] chinese acad sci, inst phys, beijing 100080, peoples r china.;huang, gy (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china.;huanggy04@mails.tsinghua.edu.cn
Keyword	Band-gap Problems Lda Plus u And Gga Plus u Zno First-principles Augmented-wave Method
URL	查看原文
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/60008
Collection	中国科学院金属研究所
Recommended Citation 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.

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