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Electronic structures and mechanical properties of uranium monocarbide from first-principles lda plus u and gga plus u calculations

文献类型:期刊论文

作者Shi, Hongliang1,2; Zhang, Ping1,3; Li, Shu-Shen2; Sun, Bo1; Wang, Baotian4,5
刊名Physics letters a
出版日期2009-09-21
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
DOI10.1016/j.physleta.2009.07.074
通讯作者Zhang, ping(zhang_ping@iapcm.ac.cn)
英文摘要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.
WOS关键词BRILLOUIN-ZONE INTEGRATIONS ; NIO ; DENSITY ; DYNAMICS ; SPECTRA ; METALS ; LSDA+U
WOS研究方向Physics
WOS类目Physics, Multidisciplinary
语种英语
WOS记录号WOS:000269990300017
出版者ELSEVIER SCIENCE BV
URI标识http://www.irgrid.ac.cn/handle/1471x/2427727
专题半导体研究所
通讯作者Zhang, Ping
作者单位1.Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China
2.Chinese Acad Sci, State Key Lab Superlattices & Microstruct, Inst Semicond, Beijing 100083, Peoples R China
3.Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China
4.Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Peoples R China
5.Shanxi Univ, Dept Phys, Taiyuan 030006, Peoples R China
推荐引用方式
GB/T 7714
Shi, Hongliang,Zhang, Ping,Li, Shu-Shen,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, Hongliang,Zhang, Ping,Li, Shu-Shen,Sun, Bo,&Wang, Baotian.(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, Hongliang,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.

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来源:半导体研究所

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