Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential
文献类型：期刊论文
| 作者 | L. L. Sun ; G. F. Ji ; X. R. Chen ; Q. Q. Gou |
| 刊名 | Chinese Physics Letters
 |
| 出版日期 | 2009 |
| 卷号 | 26期号:1 |
| 关键词 | alpha-gamma-transition kondo volume-collapse high-pressure positron-annihilation electronic-structure metal state ce diffraction radiation |
| ISSN号 | 0256-307X |
| 中文摘要 | We investigate the structural and thermodynamic properties of cerium in.. phase by using the first-principles plane wave method with a relativistic analytic pseudopotential of Hartwigsen, Goedcker and Hutter (HGH) scheme in the frame of local density approximation (LDA). The obtained lattice constant and bulk modulus are consistent with the available experimental data. Moreover, dependences of the normalized primitive volume V/V(0) on pressure and the thermodynamic quantities ( including the Gruneisen constant gamma and thermal expansion alpha) on temperature and pressure are obtained. The obtained linear thermal expansion parameter alpha (9.857 x 10(-6) K(-1) at 293.15 K and 0 GPa) is slightly larger than the experimental value (6.3 x 10(-6) K(-1)). All the results indicate that we provide an effective method to deal with the ground properties of the strongly interacting d- and/or f-electron systems. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32306]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | L. L. Sun,G. F. Ji,X. R. Chen,et al. Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential[J]. Chinese Physics Letters,2009,26(1). |
| APA | L. L. Sun,G. F. Ji,X. R. Chen,&Q. Q. Gou.(2009).Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential.Chinese Physics Letters,26(1). |
| MLA | L. L. Sun,et al."Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential".Chinese Physics Letters 26.1(2009). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。