[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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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