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lammps/doc/src/pair_kolmogorov_crespi_z.txt
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pair_kolmogorov_crespi_z.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style kolmogorov/crespi/z command :h3
[Syntax:]
pair_style hybrid/overlay kolmogorov/crespi/z cutoff :pre
[Examples:]
pair_style hybrid/overlay kolmogorov/crespi/z 20.0
pair_coeff * * none
pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre
pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
pair_coeff * * rebo CH.airebo C C
pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre
[Description:]
The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction
potential as described in "(KC05)"_#KC05. An important simplification is made,
which is to take all normals along the z-axis.
:c,image(Eqs/pair_kolmogorov_crespi_z.jpg)
It is important to have a suffiently large cutoff to ensure smooth forces.
Energies are shifted so that they go continously to zero at the cutoff assuming
that the exponential part of {Vij} (first term) decays sufficiently fast.
This shift is achieved by the last term in the equation for {Vij} above.
This potential is intended for interactions between two layers of graphene.
Therefore, to avoid interaction between layers in multi-layered materials,
each layer should have a separate atom type and interactions should only
be computed between atom types of neighbouring layers.
The parameter file (e.g. CC.KC), is intended for use with metal
"units"_units.html, with energies in meV. An additional parameter, {S},
is available to facilitate scaling of energies in accordance with
"(vanWijk)"_#vanWijk.
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.
[Restrictions:]
This fix is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
"pair_coeff"_pair_coeff.html
"pair_none"_pair_none.html
"pair_style hybrid/overlay"_pair_hybrid.html
[Default:] none
:line
:link(KC05)
[(KC05)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
:link(vanWijk)
[(vanWijk)] M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino,
Physical Review Letters, 113, 135504 (2014)
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