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 HL ; Zhang P ; Li SS ; Sun B ; Wang BT |
| 刊名 | physics letters a
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：半导体研究所
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