Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
文献类型：期刊论文
| 作者 | Yan, XW ; Huang, ZB ; Lin, HQ |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2013 |
| 卷号 | 139期号:20页码:204709 |
| 关键词 | SUPERCONDUCTIVITY HYDROCARBON FULLERIDES |
| ISSN号 | 0021-9606 |
| 通讯作者 | Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China. |
| 英文摘要 | By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La(1)phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy bands crossing the Fermi level, while the structure-II displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-I. The most striking feature of La1phenanthrene is that La 5d electrons make a significant contribution to the total density of state around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene. (C) 2013 AIP Publishing LLC. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] |
| 原文出处 | http://dx.doi.org/10.1063/1.4832699 |
| 语种 | 英语 |
| WOS记录号 | WOS:000327717000038 |
| 公开日期 | 2014-04-25 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/15223]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | Yan, XW,Huang, ZB,Lin, HQ. Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(20):204709. |
| APA | Yan, XW,Huang, ZB,&Lin, HQ.(2013).Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene.JOURNAL OF CHEMICAL PHYSICS,139(20),204709. |
| MLA | Yan, XW,et al."Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene".JOURNAL OF CHEMICAL PHYSICS 139.20(2013):204709. |
入库方式： OAI收割
来源：理论物理研究所
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