[DFTB-Plus-User] graphene energy band calculations
Alexander Dobrinsky
sashabiz at gmail.com
Tue Nov 3 16:40:14 CET 2009
Dear dftb users. I was wondering what are the best parameters to use
for graphene energy band calculations. I have tried mio and pbc
Slater-Koster sets. Unfortunately my conduction energy bands turn out
to be incorrect and do not match results available in the literature
(ref: Physical Properties of Carbon Nanotubes, Dresselhaus). Here I am
pasting in my dftb+ input file:
Geometry = {
Periodic = Yes
LatticeVectors [Angstrom] = {
2.46 0.00 0.00
1.23 2.13042249 0.00
0.00 0.0 12.0
}
TypeNames = { "C" }
TypesAndCoordinates [Angstrom] = {
1 0.00 0.00 0.00
1 1.230000000 -0.710130000 0.0000000000000
}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-5
MaxSCCIterations = 1
MaxAngularMomentum = {
C = "p";
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../pbc-0-2/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights = KLines {
1 0.666666666 0.333333333333 0.0 # K just calculate a single K point
20 0.0 0.0 0.0 # Gamma (000)
20 0.5 0.5 0.0 # M (100)
20 0.666666666 0.333333333333 0.0 # K point
}
ReadInitialCharges = Yes
}
Options = {
RestartFrequency = 0
}
Thank you very much for your help!
Alex
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