I've been using Abinit to try and see the effects on the bandstructure of MoS2 when doped.
I have found this article Renormalization of the quasiparticle band gap in doped two-dimensional materials from many-body calculations,
in which they use Quantum Espresso to add fractions of an extra electron in the primitive unit cell only and then compensate by a jellium background of positive charge, thus eliminating the need for large supercell calculations.
I discovered that Abinit has the "charge" input variable and have tried to use it in combination with the input variables "jellslab, slabzbeg, slabzend" to determine the position of the jellium slab and the "slabwsrad" to set the positive charge, which is set to compensate the added charge from the electron, however it does not seem to work the way I hoped. Is this sort of calculation possible in Abinit or do i have to do large supercell calculations?
One example of bandstructure calculations at different of the "charge" variable is shown below:
Code: Select all
# Mos2 Bandstructure
ndtset 22 udtset 11 2
natom 3
typat
1 2 2
acell 5.9341169487E+00 5.9341169487E+00 3.0000000000E+01 Bohr
rprim
sqrt(3/4) -0.5 0.00000000
sqrt(3/4) 0.5 0.00000000
0.00000000 0.00000000 1.00000000
xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1/3 1/3 -9.8366152084E-02
1/3 1/3 9.8366152084E-02
ntypat 2
znucl 42 16
nband 20
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.5
jellslab 1
slabzbeg 4.66
slabzend 5.16
#Dataset 1 SCF calculation
ngkpt?1 12 12 1
toldfe?1 1.0d-9
#Dataset 2 N-SCF calculation
iscf?2 -2
getden?2 -1
kptopt?2 -3
ndivsm?2 16
tolwfr?2 1.0d-12
kptbounds?2
0.0 0.0 0.0 # Gamma
0.5 0.5 0.0 # M
2/3 1/3 0.0 # K
0.0 0.0 0.0 # Gamma
enunit?2 1
# Charges and wsrad
charge11 -9.999999999983E-11
charge12 -9.999999999983E-11
slabwsrad11 2759.65336045
slabwsrad12 2759.65336045
charge21 -9.999999999999E-10
charge22 -9.999999999999E-10
slabwsrad21 1280.91762225
slabwsrad22 1280.91762225
charge31 -1.000000000007E-08
charge32 -1.000000000007E-08
slabwsrad31 594.54929322
slabwsrad32 594.54929322
charge41 -1.000000000053E-07
charge42 -1.000000000053E-07
slabwsrad41 275.96533604
slabwsrad42 275.96533604
charge51 -1.000000000117E-06
charge52 -1.000000000117E-06
slabwsrad51 128.09176222
slabwsrad52 128.09176222
charge61 -1.000000000108E-05
charge62 -1.000000000108E-05
slabwsrad61 59.45492932
slabwsrad62 59.45492932
charge71 -1.000000000487E-04
charge72 -1.000000000487E-04
slabwsrad71 27.59653360
slabwsrad72 27.59653360
charge81 -1.000000000585E-03
charge82 -1.000000000585E-03
slabwsrad81 12.80917622
slabwsrad82 12.80917622
charge91 -1.000000001117E-02
charge92 -1.000000001117E-02
slabwsrad91 5.94549293
slabwsrad92 5.94549293
charge101 -1.000000000487E-01
charge102 -1.000000000487E-01
slabwsrad101 2.75965336
slabwsrad102 2.75965336
charge111 -1.000000005270E+00
charge112 -1.000000005270E+00
slabwsrad111 1.28091762
slabwsrad112 1.28091762
# Universal
ecut 45
diemac 4.0
nstep 100
istwfk *1
iomode 3
Thank you,
Best Regards, Jannick