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题名: Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
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
学科分类: Physics
通讯作者: Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
部门归属: [Yan, Xun-Wang; Huang, Zhongbing; Lin, Hai-Qing] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China; [Yan, Xun-Wang; Huang, Zhongbing] Hubei Univ, Fac Phys & Elect Technol, Wuhan 430062, Peoples R China; [Yan, Xun-Wang] Chinese Acad Sci, State Key Lab Theoret Phys, Inst Theoret Phys, Beijing 100190, Peoples R China; [Yan, Xun-Wang] Anyang Normal Univ, Sch Phys & Elect Engn, Anyang 455000, Henan, 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.
资助者: MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000327717000038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15223
Appears in Collections:理论物理所2013年知识产出 _期刊论文

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Recommended Citation:
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.
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