[Wien] the Units of spin density in Wien2K
zhang123
redtree1975 at hotmail.com
Thu Apr 29 10:30:52 CEST 2010
Dear Wien2K users,
This may be a stupid quesiton. Accoring to the
introduction << Calculation of hyperfine field in WIEN2k.Technical
report>> written by P.Novak, the Fermi contact field Bc=8*π*μB*ρ(0)/3, where ρ(0) is just spin
density near the nucleus. In the calculation of wien2k, it is simplied
as Bc=524.3*ρ(0) (KG). This means the quantities used in the Bc=8*π*μB*ρ(0)/3 should be in CGSgusss Units (am I right?). I have calculated the HFF( or Bc) with equation Bc=8*π*μB*ρ(0)/3 by CGSgauss Units for μB (which is 10**(-21) erg *G**(-1) in CGSgauss Unit), and the Unit of ρ(0) is [ CGS esu (or CGS emu)/(Born radius)**3 ] (= CGS esu (or CGS emu)/(0.529*10**-8 cm)**3 in CGSgauss Unit). the result is in agrement with HFF value in case.scf file. But I have browsed the archives, sometines, it is said that the Unit of spin or charge density should be e/(Born radius)**3, because 1*e =1.6*10**(-20) emu or 4.8*10**(-10)esu. the result is obviouly different. So I think the ρ(0) should used the [CGS esu (or CGS emu)/(Born radius)**3 ]in Wien2k. But which is used for ρ(0), CGS esu or CGS emu, because 1emu =10**9 1esu and I want to get the spin density in SI unit
regards
zhang
Department of physics
Huazhong University, China
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