Van Der Waals Density Functionals for Graphene Layers and Graphite

• Authors: M. Birowska , K. Milowska , J. Majewski
• Languages of publication: EN

Abstracts

EN

In this communication, we present results of theoretical studies of various systems where Van der Waals interaction plays a considerable role. In the first-principle calculations performed in the density functional theory framework we implement novel functionals accounting for Van der Waals forces and employ to the test cases of graphite and graphene layers. It turns out that this approach provides a solution to the long standing problem of overbinding between graphene layers in bulk graphite, giving the distance between the carbon layers in excellent agreement with experiment. In graphene bilayers, Van der Waals functionals lead to energetic barriers for A-B to A-A ordering of graphene bilayers that are by a factor of two smaller than the barriers obtained with standard functionals. It may be of crucial importance, particularly, if one uses atomistic ab initio methods as a starting point for multi-scale modeling of materials and for determination of effective potentials.

Keywords

EN

31.15.E-; 61.46.-w; 73.20.At; 73.22.-f

Discipline

• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 31.15.E-: Density-functional theory
• 73.20.At: Surface states, band structure, electron density of states
• 61.46.-w: Structure of nanoscale materials(for thermal properties of nanocrystals and nanotubes, see 65.80.-g; for mechanical properties of nanoscale systems, see 62.25.-g; for electronic transport in nanoscale materials, see 73.63.-b; see also 62.23.-c Structural classes of nanoscale systems; 64.70.Nd Structural transitions in nanoscale materials; for magnetic properties of nanostructures, see 75.75.-c)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 120
• Issue: 5
• Pages: 845-848

Dates

published

2011-11

Contributors

author

M. Birowska

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

author

K. Milowska

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

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Identifiers

DOI

10.12693/APhysPolA.120.845