First-principles study of UC2 and U2C3
文献类型：期刊论文
| ; | |
| 作者 | Shi HL (Shi Hongliang); Zhang P (Zhang Ping); Li SS (Li Shu-Shen); Wang BT (Wang Baotian); Sun B (Sun Bo); Zhang, P, Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. E-mail Address: zhang_ping@iapcm.ac.cn |
| 刊名 | journal of nuclear materials
 ; JOURNAL OF NUCLEAR MATERIALS
|
| 出版日期 | 2010 ; 2010 |
| 卷号 | 396期号:2-3页码:218-222 |
| 关键词 | First-principle calculation First-principle Calculation Gga Plus u Elastic Constants Chemical Bonding Valence State Brillouin-zone Integrations Carbides Spectra Metals GGA plus U Elastic constants Chemical bonding Valence state BRILLOUIN-ZONE INTEGRATIONS CARBIDES SPECTRA METALS |
| 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 |
| 合作状况 | 国内 |
| 英文摘要 | the electronic structure and mechanical properties of uc2 and u2c3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (paw) method. furthermore, in order to describe precisely the strong on-site coulomb repulsion among the localized u 5f electrons, we adopt the generalized gradient approximation +u formalisms for the exchange-correlation term. we show that our calculated structural parameters and electronic properties for uc2 and u2c3 are in good agreement with the experimental data by choosing an appropriate hubbard u = 3 ev. as for the chemical bonding nature, the contour plot of charge density and total density of states suggest that uc2 and u2c3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong c-c bonds. the present results also illustrate that the metal-carbon (u-c) bonding and the carbon-carbon covalent bonding in u2c3 are somewhat weaker than those in uc2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.; The electronic structure and mechanical properties Of UC2 and U2C3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (PAW) method. Furthermore, in order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the generalized gradient approximation +U formalisms for the exchange-correlation term. We show that our calculated structural parameters and electronic properties for UC2 and U2C3 are in good agreement with the experimental data by choosing an appropriate Hubbard U = 3 eV. As for the chemical bonding nature, the contour plot of charge density and total density of states suggest that UC2 and U2C3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong C-C bonds. The present results also illustrate that the metal-carbon (U-C) bonding and the carbon-carbon covalent bonding in U2C3 are somewhat weaker than those in UC2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.; submitted by zhangdi (zhangdi@red.semi.ac.cn) on 2010-04-21t16:26:28z no. of bitstreams: 1 first-principles study of uc2 and u2c3.pdf: 431807 bytes, checksum: 074d4b2aba1547c1862be41bd30af1b8 (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-04-21t16:45:16z (gmt) no. of bitstreams: 1 first-principles study of uc2 and u2c3.pdf: 431807 bytes, checksum: 074d4b2aba1547c1862be41bd30af1b8 (md5); made available in dspace on 2010-04-21t16:45:16z (gmt). no. of bitstreams: 1 first-principles study of uc2 and u2c3.pdf: 431807 bytes, checksum: 074d4b2aba1547c1862be41bd30af1b8 (md5) previous issue date: 2010; foundations for development of science and technology of china academy of engineering physics; 国内 |
| 学科主题 | 半导体物理 ; 半导体物理 |
| 收录类别 | SCI |
| 资助信息 | foundations for development of science and technology of china academy of engineering physics |
| 语种 | 英语 ; 英语 |
| 资助机构 | Foundations for Development of Science and Technology of China Academy of Engineering Physics |
| 公开日期 | 2010-04-21 ; 2010-04-21 ; 2010-10-15 |
| 源URL | [http://ir.semi.ac.cn/handle/172111/11169]  |
| 专题 | 半导体研究所_半导体超晶格国家重点实验室 |
| 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 |
| 推荐引用方式 GB/T 7714 | Shi HL ,Zhang P ,Li SS ,et al. First-principles study of UC2 and U2C3, First-principles study of UC2 and U2C3[J]. journal of nuclear materials, JOURNAL OF NUCLEAR MATERIALS,2010, 2010,396, 396(2-3):218-222, 218-222. |
| APA | Shi HL ,Zhang P ,Li SS ,Wang BT ,Sun B ,&Zhang, P, Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. E-mail Address: zhang_ping@iapcm.ac.cn.(2010).First-principles study of UC2 and U2C3.journal of nuclear materials,396(2-3),218-222. |
| MLA | Shi HL ,et al."First-principles study of UC2 and U2C3".journal of nuclear materials 396.2-3(2010):218-222. |
入库方式： OAI收割
来源：半导体研究所
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