[Wien] Partial DOS calculations in Cmcm space group

Zsolt Rak rakzsolt at msu.edu
Tue Mar 7 19:45:01 CET 2006


Dear wien2k users,

I'm doing calculations on RETe3 compounds (RE = La, Gd, Lu), with orthorhombic 
lattice, belonging to Cmcm space group. The lattice consists of square planar 
Te sheets and corrugated RETe slabs. The crystallographic b-axis is the long 
axis and it is perpendicular to the Te sheets, therefore I would expect that 
the partial Px and Pz DOS of the Te atoms situated in the sqaure planar 
sheets to be about the same. My results show that Px and Py are very similar, 
which I don't understand.
Please let me know if you have any suggestions.

Thanks,
Zsolt 


 

 
     


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