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Density functional theory of graphene sheets

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Density functional theory of graphene sheets. / Polini, Marco; Tomadin, Andrea; Asgari, Reza et al.
In: Physical review B, Vol. 78, No. 11, 115426, 15.09.2008.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Polini, M, Tomadin, A, Asgari, R & MacDonald, AH 2008, 'Density functional theory of graphene sheets', Physical review B, vol. 78, no. 11, 115426. https://doi.org/10.1103/PhysRevB.78.115426

APA

Polini, M., Tomadin, A., Asgari, R., & MacDonald, A. H. (2008). Density functional theory of graphene sheets. Physical review B, 78(11), Article 115426. https://doi.org/10.1103/PhysRevB.78.115426

Vancouver

Polini M, Tomadin A, Asgari R, MacDonald AH. Density functional theory of graphene sheets. Physical review B. 2008 Sept 15;78(11):115426. doi: 10.1103/PhysRevB.78.115426

Author

Polini, Marco ; Tomadin, Andrea ; Asgari, Reza et al. / Density functional theory of graphene sheets. In: Physical review B. 2008 ; Vol. 78, No. 11.

Bibtex

@article{cdaed23382b946a7b7da3d855dfbf100,
title = "Density functional theory of graphene sheets",
abstract = "We outline a Kohn-Sham-Dirac density functional theory (DFT) scheme for graphene sheets that treats slowly varying inhomogeneous external potentials and electron-electron interactions on equal footing. The theory is able to account for the unusual property that the exchange-correlation contribution to chemical potential increases with carrier density in graphene. The consequences of this property and advantages and disadvantages of using the DFT approach to describe it are discussed. The approach is illustrated by solving the Kohn-Sham-Dirac equations self-consistently for a model random potential describing charged pointlike impurities located close to the graphene plane. The influence of electron-electron interactions on these nonlinear screening calculations is discussed at length in light of recent experiments reporting evidence for the presence of electron-hole puddles in nearly neutral graphene sheets.",
author = "Marco Polini and Andrea Tomadin and Reza Asgari and MacDonald, {A. H.}",
year = "2008",
month = sep,
day = "15",
doi = "10.1103/PhysRevB.78.115426",
language = "English",
volume = "78",
journal = "Physical review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "11",

}

RIS

TY - JOUR

T1 - Density functional theory of graphene sheets

AU - Polini, Marco

AU - Tomadin, Andrea

AU - Asgari, Reza

AU - MacDonald, A. H.

PY - 2008/9/15

Y1 - 2008/9/15

N2 - We outline a Kohn-Sham-Dirac density functional theory (DFT) scheme for graphene sheets that treats slowly varying inhomogeneous external potentials and electron-electron interactions on equal footing. The theory is able to account for the unusual property that the exchange-correlation contribution to chemical potential increases with carrier density in graphene. The consequences of this property and advantages and disadvantages of using the DFT approach to describe it are discussed. The approach is illustrated by solving the Kohn-Sham-Dirac equations self-consistently for a model random potential describing charged pointlike impurities located close to the graphene plane. The influence of electron-electron interactions on these nonlinear screening calculations is discussed at length in light of recent experiments reporting evidence for the presence of electron-hole puddles in nearly neutral graphene sheets.

AB - We outline a Kohn-Sham-Dirac density functional theory (DFT) scheme for graphene sheets that treats slowly varying inhomogeneous external potentials and electron-electron interactions on equal footing. The theory is able to account for the unusual property that the exchange-correlation contribution to chemical potential increases with carrier density in graphene. The consequences of this property and advantages and disadvantages of using the DFT approach to describe it are discussed. The approach is illustrated by solving the Kohn-Sham-Dirac equations self-consistently for a model random potential describing charged pointlike impurities located close to the graphene plane. The influence of electron-electron interactions on these nonlinear screening calculations is discussed at length in light of recent experiments reporting evidence for the presence of electron-hole puddles in nearly neutral graphene sheets.

U2 - 10.1103/PhysRevB.78.115426

DO - 10.1103/PhysRevB.78.115426

M3 - Journal article

VL - 78

JO - Physical review B

JF - Physical review B

SN - 1098-0121

IS - 11

M1 - 115426

ER -