Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

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	Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations
	Shi HL ; Zhang P ; Li SS ; Sun B ; Wang BT
刊名	physics letters a
	2009
卷号	373 期号:39 页码:3577-3581
关键词	First-principle calculation LDA plus U GGA plus U Elastic constants Phonon dispersion
ISSN号	0375-9601
通讯作者	zhang p inst appl phys & computat math lcp pob 8009 beijing 100088 peoples r china. e-mail address: zhang_ping@iapcm.ac.cn
中文摘要	the electronic structure, elastic constants, poisson's ratio, and phonon dispersion curves of uc have been systematically investigated from the first-principles calculations by the projector-augmented-wave (paw) method. in order to describe precisely the strong on-site coulomb repulsion among the localized u 5f electrons, we adopt the local density approximation (lda) + u and generalized gradient approximation (gga) + u formalisms for the exchange correlation term. we systematically study how the electronic properties and elastic constants of uc are affected by the different choice of u as well as the exchange-correlation potential. we show that by choosing an appropriate hubbard u parameter within the gga + u approach, most of our calculated results are in good agreement with the experimental data. therefore. the results obtained by the gga + u with effective hubbard parameter u chosen around 3 ev for uc are considered to be reasonable. (c) 2009 elsevier b.v. all rights reserved.
学科主题	半导体物理
收录类别	SCI
资助信息	china academy of engineering physics this work was supported by the china academy of engineering physics.
语种	英语
公开日期	2010-03-08
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/6979]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Shi HL,Zhang P,Li SS,et al. Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations[J]. physics letters a,2009,373(39):3577-3581.
APA	Shi HL,Zhang P,Li SS,Sun B,&Wang BT.(2009).Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations.physics letters a,373(39),3577-3581.
MLA	Shi HL,et al."Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations".physics letters a 373.39(2009):3577-3581.