First-principles calculation of the atomic and electronic structure of the surface alloy Cu(001)c(2X2)-Pd
文献类型：期刊论文
| 作者 | Li, L ; Xun, K ; Zhou, YM ; Wang, DS ; Wu, SC |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2005 |
| 卷号 | 71期号:7 |
| 关键词 | ULTRATHIN PD FILMS ENERGY ION-SCATTERING PLANE-WAVE-METHOD CU(100)-C(2X2)-PD SURFACE CARBON-MONOXIDE THIN-FILMS CU(100) PHASE CU PHOTOEMISSION |
| ISSN号 | 1098-0121 |
| 通讯作者 | Xun, K: Peking Univ, Sch Phys, Beijing 100871, Peoples R China. |
| 中文摘要 | The first-principles all-electron linearized augmented plane wave film method in the local density functional approximation is employed to investigate the total energy and the electronic structure of the Cu(001)c(2 X 2)-Pd ordered surface alloy. Our energy calculations show that the slight buckling of the Pd atoms is less than 0.1 angstrom. which is in accord with low-energy electron diffraction and scanning tunneling microscopy observations. This slight buckling can be well understood by considering the metallic bonding between the deposited Pd and the interface Cu atoms. In addition, according to the calculated densities of states and the energy bands of Cu(001)c(2x2)-Pd, three features due to the incorporation of Pd are found at -3.8, -1.0, and 0.1 eV relative to the Fermi level, in agreement with the observations of the angle-resolved photoemission spectra, allowing an overall energy shift of about 0.7-1.0 eV. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38225]  |
| 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 | Li, L,Xun, K,Zhou, YM,et al. First-principles calculation of the atomic and electronic structure of the surface alloy Cu(001)c(2X2)-Pd[J]. PHYSICAL REVIEW B,2005,71(7). |
| APA | Li, L,Xun, K,Zhou, YM,Wang, DS,&Wu, SC.(2005).First-principles calculation of the atomic and electronic structure of the surface alloy Cu(001)c(2X2)-Pd.PHYSICAL REVIEW B,71(7). |
| MLA | Li, L,et al."First-principles calculation of the atomic and electronic structure of the surface alloy Cu(001)c(2X2)-Pd".PHYSICAL REVIEW B 71.7(2005). |
入库方式： OAI收割
来源：物理研究所
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