[Pw_forum] (101) surface of Anatase

[Mahmoud Payami]

Dear Mohaddeseh,

You just need to find two non-colinear base vectors on the (101) surface, and the third one is the vector that connects two adjacent surfaces. Using these three basis vectors, you are able to construct your favorite supercell.
HTH.

mahmoud payami




  Dear all,

  I am focusing on simulation of (1 0 1) surface of Anatase TiO2. 
  I have derived the orthogonal vectors for this surface as : 
  a' = b, b' = c-a,  c' = 4c + 25 a (a, b, c are related to the conventional unit cell)
  However, I am not sure about my procedure, since it leads to the volume 29 times of the conventional bulk structure.
  which it means that I have to consider 29*12 atoms for constructing.
  I will appreciate it if you would help me about the atomic position and normal vectors in this surface.

  Thanks in advance.

  Yours,
  Mohaddeseh

  ---------------------------------------------------------

  Mohaddeseh Abbasnejad, 
  Room No. 323, Department of Physics, 
  University of Tehran, North Karegar Ave.,
  Tehran, P.O. Box: 14395-547- IRAN 
  Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
  Cellphone: +98 917 731 7514
  E-Mail:     m.abbasnejad at gmail.com
  Website:  http://physics.ut.ac.ir

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