[Wien] hyperfine interaction & specific heat

[Stefaan Cottenier]

> Which switch(es) should I use to obtain these three parameters?
> 
> 1) Nuclear quadrupole interaction (e2qQ)

As you say, this is an *interaction*: it depends on properties of a
specific nucleus (the quadrupole moment Q) and properties of an electron
system -- the solid (electric field gradient eq or Vzz). The electric
field gradient is calculated by wien2k (:EFGxxx), but the interaction of
course not.


> 2) Hyperfine-coupling constant (Ahf) 

Similar as above: this is an interaction property which involves the
nuclear magnetic moment (nuclear property) and the hyperfine field
(electron system property).
 
> 3) Hyperfine magnetic field (Hhf) 

The Fermi contact part is by default in the :HFFxxx label. For the
orbital and spin-dipolar part (if needed), you need to include
spin-orbit coupling and run lapwdm afterwards (see UG).

>  About the linear coefficient (gamma) of the electronic specific
> heat. There is a disagreement between calculated (in wien) and
> experimental results. The connection between these tow values (exp.
> and calculated) is as bellow:
> 
> Gamma (exp) =Gamma (band)*(1+Lambda)
> 
> where Lambda is an enhancement factor taking electron –phonon
> interaction  and many body effects into account.
> 
> Now my question is: Is there any switch in WIEN to calculate the
> parameter Lambda?

As you say, this parameter takes into account phonon properties.
Therefore, it is not accessible by a ground state code as wien2k were no
phonons are present.

Stefaan