[Pw_forum] Co Pseudopotential
izaakw89 at yahoo.com
Fri Aug 12 00:41:36 CEST 2011
The paper I am referring to is: C.Y. Lin, B.A. Jones, Phys Rev B 83, 014413 (2011).
perform an all-electron calculation and find that one electron is
forfeit to the surface (so Co has a + charge), yet they still find the
spin to be 3/2. When I use pseudopotential calculations on the same
system, I get a similar charge (forfeiting one electron to the surface)
but my spin is 1.
How can this be?
Boise State University
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