Ab initio studies on the mechanic and magnetic properties of PdHx
文献类型：期刊论文
| 作者 | Cui, X ; Liang, XX ; Wang, JT ; Zhao, GZ |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2011 |
| 卷号 | 20期号:2 |
| 关键词 | GENERALIZED GRADIENT APPROXIMATION TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BASIS-SET HYDROGEN HYDRIDE METALS ANTIFERROMAGNETISM PALLADIUM SYSTEMS |
| ISSN号 | 1674-1056 |
| 通讯作者 | Cui, X: Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China. |
| 中文摘要 | Based on ab initio total energy calculations, the structural, electronic, mechanic, and magnetic properties of PdHx are investigated. It is found that bulk modulus of PdHx is larger than the metal Pd with the hydrogen storage except Pd4H2. The calculated results for the magnetic moments show that the hydrogen addition weakens the magnetic properties of the PdHx systems. A strong magneto-volume effect is found in PdHx structures as well as Pd. The transition from paramagnetism to ferromagnetism is discussed. The corresponding densities of states for both structures are also shown to understand the magnetic behaviour. |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [10764003] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/33388]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Cui, X,Liang, XX,Wang, JT,et al. Ab initio studies on the mechanic and magnetic properties of PdHx[J]. CHINESE PHYSICS B,2011,20(2). |
| APA | Cui, X,Liang, XX,Wang, JT,&Zhao, GZ.(2011).Ab initio studies on the mechanic and magnetic properties of PdHx.CHINESE PHYSICS B,20(2). |
| MLA | Cui, X,et al."Ab initio studies on the mechanic and magnetic properties of PdHx".CHINESE PHYSICS B 20.2(2011). |
入库方式： OAI收割
来源：物理研究所
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