[Wien] Help required in analysis of BS

Subhra Kulshrestha kuls_gwl2 at yahoo.com
Sat Jan 1 07:38:19 CET 2011
















Respected Prof. Blaha and all WIEN2k users,
 
I, Wish a happy new year  to all of you.
 
We have computed band structure (BS) of rare earth compound in B2 (bcc) phase under pressure.  It shows that the values of p bands (below the fermi level and respresented by red, green and blue lines) have the same energy values at H and Gamma points.  Does it signifies that the material does not have a bcc structure instead SC with two atoms in the basis ?  If else, how to  justify it ?  Can two symmetry points have same energy values ?
 
If so, should be repeat the calculation in SC phase ?
 
Thanks and regards,


Subhra Kulshrestha 
Senior Research Fellow(CSIR)
Condensed Matter Theory Group
School of Studies in Physics, Jiwaji University
Gwalior 474011  (M.P.) INDIA


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