Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene

Journal Article · Thu Nov 28 00:00:00 EST 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4832699· OSTI ID:22251328

Yan, Xun-Wang ^[1]; Huang, Zhongbing ^[1]; Lin, Hai-Qing ^[1]

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1. Beijing Computational Science Research Center, Beijing 100084 (China)

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{sub 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 La{sub 1}phenanthrene 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.

• OSTI ID: 22251328
• Journal Information: Journal of Chemical Physics, Vol. 139, Issue 20; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CRYSTAL STRUCTURE
DENSITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ENERGY GAP
FERMI LEVEL
PHENANTHRENE
POTASSIUM
SUPERCONDUCTIVITY
VAN DER WAALS FORCES