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
发表期刊	Computer Physics Communications
ISSN	0010-4655
卷号	183 期号:8 页码:1749-1752
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.
部门归属	[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
关键词	Band-gap Problems Lda Plus u And Gga Plus u Zno First-principles Augmented-wave Method
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60008
专题	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.