I want to see the effect of doping in GaAs . how I can do doping in quantum espresso.
eg. I want to see GaAs_0.74_P0.25
means doping 25% phosphorous.
This is my input file.
&control
calculation='scf',
restart_mode='from_scratch',
outdir='./tmp',
prefix='gaas',
pseudo_dir='/home/abhi/src/espresso-5.2.1/pseudo/',
/
&system
ibrav=2,
celldm(1)=10.6827,
nbnd=8,
nat=2,
ntyp=2,
ecutwfc=20,
occupations='fixed',
/
&electrons
mixing_beta=0.7,
diagonalization='david'
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-n-van.UPF
As 74.92160 As.pbe-n-van.UPF
ATOMIC_POSITIONS alat
Ga 0.0 0.0 0.0
As 0.25 0.25 0.25
K_POINTS automatic
12 12 12 0 0 0
build a supercell of GaAs, something like 2x2x2, this will give you 16 atoms in your supercell, then replace 4 atoms with P
Yes you need to build a supercell of size 2x2x2. This will contain 16 atoms, out of which 8 are Ga and the remaining 8 are As. Then you need to replace 2 As atoms with P, this will give you the structure GaAs0.75P0.25. Because out of 8 As atoms 2 will make 25 percent.
Hi,
First of all you must remove the symmetry (ibrav=2) by making P1 of your structure to get the elementary cell (ibrav=0).
then you can see from the the size of the cell if you can replace 25% of As by P, if not you must build a supercell.
Hi,
@Hilal. yep you r rite, in the ibrav = 2 tag. 2 need to be replaced by 1 to get the primitive cell type. Then finding the percentage of doping will be easy.
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