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Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
Yan, XW; Huang, ZB; Lin, HQ; Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
2013
发表期刊JOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
卷号139期号:20页码:204709
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.
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
关键词Superconductivity Hydrocarbon Fullerides
学科领域Physics
资助者MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108]
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收录类别SCI
语种英语
资助者MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108]
WOS记录号WOS:000327717000038
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文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15223
专题理论物理所SCI论文
通讯作者Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
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Yan, XW,Huang, ZB,Lin, HQ,et al. 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,&Yan, XW .(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.
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