[Wien] Fermi contact hyperfine field contribution in WIEN2k
Peter Blaha
peter.blaha at tuwien.ac.at
Wed Aug 14 14:02:09 CEST 2024
It probably contains the 8 pi / 3; the mu_B, and the conversion from
cubic bohr to cubic Ang. (as our density is given in e/a.u.^3)
Am 14.08.2024 um 13:35 schrieb Wanderson Lobato Ferreira via Wien:
> Dear users,
> I have come across a specific aspect of the calculations that I seek to
> understand in greater depth.
> In the Technical report about Calculation of hyperfine field in WIEN2k
> (by Pavel Novak), the formula for the Fermi contact field is simplified as:
> Bc=524.3×ρ(0)(kG)
> I am particularly interested in the derivation that leads to the
> coefficient 524.3 in this equation. Could someone kindly provide a
> detailed explanation or point me towards relevant resources that
> elucidate how this coefficient is determined (i.e, the conversion
> factors and unit considerations involved in this derivation)?
>
> --
> *Wanderson Ferreira*
> University of São Paulo
> Hyperfine Interactions Group - IPEN
> Av. Prof. Lineu Prestes, 2242
> 05508-000 São Paulo, SP - Brazil
> https://orcid.org/0000-0003-0005-8301
> <https://orcid.org/0000-0003-0005-8301>
>
>
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--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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