[Pw_forum] Band structure calculation for Cu2O

[Eyvaz Isaev]

Hi,

According to webelements.com Cu2O is in a simple cubic
lattice. So, you can use the data contained in a
message I sent some months ago. The message contained
an attached file with explanation how the band
structure could be constructed.

Nevertheless, high symmetry points for a simple cubic 
lattice are:

Gamma - 0,   0, 0 
X     - 1/2, 0, 0
M     - 1/2,1/2,0
R     -1/2,1/2,1/2

Bests,
Eyvaz.

--- Aloysius Soon <aloysius at physics.usyd.edu.au>
wrote:

> Dear all,
> I'm hoping to calculate the band structure for Cu2O
> but is 
> having a hard time finding the high symmetry points
> for this 
> structure.
> Can any kind soul please help? Any sort of data base
> or 
> reference text will be greatly appreciated.
> Cheers!
> 
> 
> 
> Regards,
> Aloysius
> 
> -- 
> Aloysius Soon SL
> Ph.D. Research Student
> Condensed Matter Theory Group
> School of Physics A28, Room 361
> The University of Sydney, Australia
> Phone: +61 2 903 65389
> Fax: +61 2 935 17726
> Email: aloysius at physics.usyd.edu.au
> Web: http://www.physics.usyd.edu.au/~aloysius/
> 
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