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Should the oriatation of the cell be like hexagonal lattices

  1. Oct 21, 2008 #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
     
  2. jcsd
  3. Oct 27, 2008 #2
    Re: supercell

    Hello,

    It all depends on what you want to calculate, but a supercell should be chosen with calculation time in mind. For simple lattice parameter and band structure structure calculations, try to use the smallest supercell as possible; i.e. minimize the number of atoms in your supercell. If you are planning on doing ab-initio molecular-dynamics you will want to keep the number of atoms as small as possible because calculation time scales with the number of atoms.
     
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