[Pw_forum] (101) surface of Anatase

[mohaddeseh abbasnejad]

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

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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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