Lattice density-functional theory on graphene

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http://hdl.handle.net/10138/24419

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Ijäs , M & Harju , A 2010 , ' Lattice density-functional theory on graphene ' , Physical Review B, Condensed Matter and Materials Physics , vol. 82 , no. 23 , pp. 235111 . https://doi.org/10.1103/PhysRevB.82.235111

Title: Lattice density-functional theory on graphene
Author: Ijäs, M.; Harju, A.
Contributor: University of Helsinki, Helsinki Institute of Physics
University of Helsinki, Helsinki Institute of Physics
Date: 2010
Language: eng
Number of pages: 8
Belongs to series: Physical Review B, Condensed Matter and Materials Physics
ISSN: 1098-0121
URI: http://hdl.handle.net/10138/24419
Abstract: A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered and exchange-correlation potentials within the local density approximation are parameterized for both variants. The method is used to calculate the ground-state energy and density of graphene flakes and infinite graphene sheet. The results are found to agree with exact diagonalization for small systems, also if local impurities are present. In addition, correct ground-state spin is found in the case of large triangular and bowtie flakes out of the scope of exact diagonalization methods.
Subject: cond-mat.mes-hall
114 Physical sciences
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