- #1
saray1360
- 57
- 1
Dear all,
I have got abit mixed up by the way different articles make supercells. As an example the below article:
http://arxiv.org/PS_cache/cond-mat/pdf/0511/0511274v3.pdf
for making the super cell for the single layer ZnO:
1. How should we make the unit cell?
2. How amny atoms should we consider there in a unit cell? (should it be more than two atoms: 1-zn and 1-O necessarilly, why?)
3. Should the oriatation of the cell be like hexagonal lattices (90 90 120) or we should change it to a cubic one? (90 90 90)
Regards,
Sara
I have got abit mixed up by the way different articles make supercells. As an example the below article:
http://arxiv.org/PS_cache/cond-mat/pdf/0511/0511274v3.pdf
for making the super cell for the single layer ZnO:
1. How should we make the unit cell?
2. How amny atoms should we consider there in a unit cell? (should it be more than two atoms: 1-zn and 1-O necessarilly, why?)
3. Should the oriatation of the cell be like hexagonal lattices (90 90 120) or we should change it to a cubic one? (90 90 90)
Regards,
Sara