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The screened‐exchange approximation as alternative method for DFT calculations on graphene structures
Author(s) -
Gillen Roland,
Robertson John
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201000136
Subject(s) - zigzag , graphene , condensed matter physics , graphene nanoribbons , band gap , spin (aerodynamics) , electron , materials science , electronic band structure , fermi level , physics , quantum mechanics , nanotechnology , mathematics , geometry , thermodynamics
We present results from calculations of the electronical band structures of graphene and zigzag graphene nanoribbons employing the sX‐LDA approximation to the electron–electron interaction. The sX‐LDA functional includes non‐local electron exchange and is thus expected to yield more accurate results than standard LDA or GGA functionals. We show that sX‐LDA can make up for the shortcomings of LDA in terms of the electronical band structure of graphene materials and can correctly describe the value of the Fermi velocity in graphene and improvements on the spin‐polarized ground state in zigzag nanoribbons and the resulting spin‐induced band gaps.