Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin

Publication: Research - peer-reviewJournal article – Annual report year: 2009

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Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin. / Fürst, Joachim Alexander; Pedersen, Thomas Garm; Brandbyge, Mads; Jauho, Antti-Pekka.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 11, 2009, p. 115117.

Publication: Research - peer-reviewJournal article – Annual report year: 2009

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Fürst, Joachim Alexander; Pedersen, Thomas Garm; Brandbyge, Mads; Jauho, Antti-Pekka / Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 11, 2009, p. 115117.

Publication: Research - peer-reviewJournal article – Annual report year: 2009

Bibtex

@article{11aba5e841eb4d5e9c18721d1bf5e7eb,
title = "Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin",
publisher = "American Physical Society",
author = "Fürst, {Joachim Alexander} and Pedersen, {Thomas Garm} and Mads Brandbyge and Antti-Pekka Jauho",
note = "Copyright 2009 American Physical Society",
year = "2009",
doi = "10.1103/PhysRevB.80.115117",
volume = "80",
number = "11",
pages = "115117",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "1098-0121",

}

RIS

TY - JOUR

T1 - Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin

A1 - Fürst,Joachim Alexander

A1 - Pedersen,Thomas Garm

A1 - Brandbyge,Mads

A1 - Jauho,Antti-Pekka

AU - Fürst,Joachim Alexander

AU - Pedersen,Thomas Garm

AU - Brandbyge,Mads

AU - Jauho,Antti-Pekka

PB - American Physical Society

PY - 2009

Y1 - 2009

N2 - Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses the urgency of a thorough understanding of their electronic properties. In this work, we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade-off between computational cost and accuracy. Both methods predict nondegenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local-spin texture of both magnetic and nonmagnetic symmetries is addressed.

AB - Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses the urgency of a thorough understanding of their electronic properties. In this work, we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade-off between computational cost and accuracy. Both methods predict nondegenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local-spin texture of both magnetic and nonmagnetic symmetries is addressed.

KW - MAGNETISM

KW - TIGHT-BINDING

KW - CARBON

KW - GAS

KW - EDGE

KW - NANORIBBONS

KW - ZIGZAG

UR - http://link.aps.org/doi/10.1103/PhysRevB.80.115117

U2 - 10.1103/PhysRevB.80.115117

DO - 10.1103/PhysRevB.80.115117

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 11

VL - 80

SP - 115117

ER -