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 |
| DOI | 10.1016/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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