Sites and atomic positions (in English)

Posted on : February 13, 2008 (Wed) 16:07:58

by Haris

Based on sample of (In,Mn)As provided by Prof. Akai in cpa2002v006d, the input file was written using extra empty muffin-tin potentials on the antibond site.
Do I have to put the same extra empty muffin-tin potentials for wurtzite structure?
And also about the atom positions, it was written only 4 atoms in the unit cell, but as I know that zinc-blende lattice has 8 atom in the unit cell. Why?
Could somebody help me?

# Sample of(In,Mn)As provided by Prof. Akai
go data/inmn6mn0as0as fcc 11.45,,,,,,
0.001 1.4 nrl mjw mag 2nd
update 4 40 0.024
4
InMn 4 1 0 2 49 94
25 6
25 0
33 0
As 1 1 0 2 33 100
Vc1 1 1 0 0 0 100
Vc2 1 1 0 0 0 100
4
0.0 0.0 0.0 InMn
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2


# My input file for ZnO wurtzite structure
go znvo25
hcp 6.1404 1.60237 1.0 90.0 90.0 120.0
0.001 3.0 sra mjw mag
2nd update 4 100 0.020
2
ZnV 3 1 0 2 30 75
23 25
23 0
O 1 1 0 2 8 100
4
0.33333 0.66666 0.00000 ZnV
0.66666 0.33333 0.50000 ZnV
0.33333 0.66666 0.34500 O
0.66666 0.33333 0.84500 O

Re:Sites and atomic positions (in English)

Posted on : February 28, 2008 (Thu) 17:15:38

by akai

In order to get a better agreement with experiments concerning
band gaps, introducing the vacancy site is preferable.
zincblende lattice has a fcc Bravai lattice containing two atoms
per unit cell. If we add two additional vacancy sites, it has 4
atoms per unit cell.

For wurtzite structures, you may either with or without vacancy
sites. Introducing the extra vacances may give better results.


>Based on sample of (In,Mn)As provided by Prof. Akai in cpa2002v006d, the input file was written using extra empty muffin-tin potentials on the antibond site.
>Do I have to put the same extra empty muffin-tin potentials for wurtzite structure?
>And also about the atom positions, it was written only 4 atoms in the unit cell, but as I know that zinc-blende lattice has 8 atom in the unit cell. Why?
>Could somebody help me?
>
># Sample of(In,Mn)As provided by Prof. Akai
>go data/inmn6mn0as0as fcc 11.45,,,,,,
>0.001 1.4 nrl mjw mag 2nd
>update 4 40 0.024
>4
>InMn 4 1 0 2 49 94
> 25 6
> 25 0
> 33 0
>As 1 1 0 2 33 100
>Vc1 1 1 0 0 0 100
>Vc2 1 1 0 0 0 100
>4
>0.0 0.0 0.0 InMn
>0.25 0.25 0.25 As
>0.5 0.5 0.5 Vc1
>0.75 0.75 0.75 Vc2
>
>
># My input file for ZnO wurtzite structure
> go znvo25
> hcp 6.1404 1.60237 1.0 90.0 90.0 120.0
> 0.001 3.0 sra mjw mag
> 2nd update 4 100 0.020
> 2
> ZnV 3 1 0 2 30 75
> 23 25
> 23 0
> O 1 1 0 2 8 100
> 4
> 0.33333 0.66666 0.00000 ZnV
> 0.66666 0.33333 0.50000 ZnV
> 0.33333 0.66666 0.34500 O
> 0.66666 0.33333 0.84500 O

Re^2:Sites and atomic positions (in English)

Posted on : March 08, 2008 (Sat) 20:08:36

by Haris

>In order to get a better agreement with experiments concerning
>band gaps, introducing the vacancy site is preferable.
>zincblende lattice has a fcc Bravai lattice containing two atoms
>per unit cell. If we add two additional vacancy sites, it has 4
>atoms per unit cell.
>
>For wurtzite structures, you may either with or without vacancy
>sites. Introducing the extra vacances may give better results.
>
>
>>Based on sample of (In,Mn)As provided by Prof. Akai in cpa2002v006d, the input file was written using extra empty muffin-tin potentials on the antibond site.
>>Do I have to put the same extra empty muffin-tin potentials for wurtzite structure?
>>And also about the atom positions, it was written only 4 atoms in the unit cell, but as I know that zinc-blende lattice has 8 atom in the unit cell. Why?
>>Could somebody help me?
>>
>># Sample of(In,Mn)As provided by Prof. Akai
>>go data/inmn6mn0as0as fcc 11.45,,,,,,
>>0.001 1.4 nrl mjw mag 2nd
>>update 4 40 0.024
>>4
>>InMn 4 1 0 2 49 94
>> 25 6
>> 25 0
>> 33 0
>>As 1 1 0 2 33 100
>>Vc1 1 1 0 0 0 100
>>Vc2 1 1 0 0 0 100
>>4
>>0.0 0.0 0.0 InMn
>>0.25 0.25 0.25 As
>>0.5 0.5 0.5 Vc1
>>0.75 0.75 0.75 Vc2
>>
>>
>># My input file for ZnO wurtzite structure
>> go znvo25
>> hcp 6.1404 1.60237 1.0 90.0 90.0 120.0
>> 0.001 3.0 sra mjw mag
>> 2nd update 4 100 0.020
>> 2
>> ZnV 3 1 0 2 30 75
>> 23 25
>> 23 0
>> O 1 1 0 2 8 100
>> 4
>> 0.33333 0.66666 0.00000 ZnV
>> 0.66666 0.33333 0.50000 ZnV
>> 0.33333 0.66666 0.34500 O
>> 0.66666 0.33333 0.84500 O

Re^3:Sites and atomic positions (in English)

Posted on : March 08, 2008 (Sat) 20:14:05

by Haris

Thank you for your explanation.
For wurtzite structure, what coordinates should I put for the vacancies?
Thank you.

I am sorry for double posting

>In order to get a better agreement with experiments concerning
>band gaps, introducing the vacancy site is preferable.
>zincblende lattice has a fcc Bravai lattice containing two atoms
>per unit cell. If we add two additional vacancy sites, it has 4
>atoms per unit cell.
>
>For wurtzite structures, you may either with or without vacancy
>sites. Introducing the extra vacances may give better results.
>
>