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Yan, XW; Huang, ZB; Lin, HQ; Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
Source PublicationJOURNAL OF CHEMICAL PHYSICS
Language英语
KeywordSuperconductivity Hydrocarbon Fullerides
AbstractBy 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.
2013
ISSN0021-9606
Volume139Issue:20Pages:204709
Subject AreaPhysics
Indexed BySCI
Funding OrganizationMOST [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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Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15223
Collection理论物理所科研产出_SCI论文
Corresponding AuthorYan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
Recommended Citation
GB/T 7714
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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