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American Physical Society, Physical review B, 23(82)

DOI: 10.1103/physrevb.82.235111

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Lattice density-functional theory on graphene

Journal article published in 2010 by Mari Ijäs, Ari Harju ORCID
This paper is available in a repository.
This paper is available in a repository.

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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.