[DFTB-Plus-User] DOS of Fluorographene

Piali Aditya pialiaditya at gmail.com
Mon Apr 14 22:08:59 CEST 2014


Hello!

I am using an optimized super-cell geometry(C48F48- lattice parameters:
a=2.58*4, b=3*4.47, C-C=1.56A and C-F =1.39A) to calculate the density of
states of fluorographene. The slater-koster files I am using are consistent
with the pbe functional. However, I don't get the correct band gap. The GGA
band gap is around 3.5ev, however I keep getting 7eV. I have attached the
input file and the DOS plot. Any insight on why this might be happening?
Please not that I plotted E-EF(eV) on the x axis.

Thank you,

--Piali Aditya
PhD candidate in Physics,
Pennsylvania State University,
University Park-16802
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