Defects in Crystal

Posted on : January 19, 2019 (Sat) 02:43:50

by Gerhard Meyer

Hi there.
I am having some problems with adding defects in crystals. Could you please investigate my input if I have properly added the defects in GaAs crystal?
Here's my input file-
c----------------------------------------------------
go data/GaAs_def
fcc 10.684 ,,,,,,
0.001 1.5 nrl mjw mag 2nd
update 4 400 0.035
4
Ga 2 1 0.0 2 31 99
0 1
As 1 1 0.0 2 33 100
Vc1 1 1 0.0 0 0 100
Vc2 1 1 0.0 0 0 100
4

0 0 0 Ga
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2
c------------------------------------------------------

My another question is is- When I add defects to any crystal, do I need to first perform a band structure calculation (using 'go') for the same crystal without any defects so that the potential is created and then perform the band structure calculation for that crystal with defects? (like what we do for 'spc' and 'dos' calculation). Or just performing the band structure calculation with the above input will be enough without any pre-calculation?

Thanks btw.

-Gerhard Meyer