[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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