Application of a magnetic field via case.inorb and runsp -orb acts on
both, the orbital part (as mentioned, in a crude and approximate way,
only inside the spheres and for the selected angular momenta), and on
the spin (by shifting spin-up vs. spin-dn potentials). The latted is
done in the whol
I don't know if it helps or not, but the orbital_potentials.pdf document
does have some information that describes how Bext is applied to the
interstitial region [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12904.html
].
On 11/26/2015 10:35 AM, Joseph Ross wrote:
Thanks
Thanks for the clarifications. We were interested to see if we might detect a
cross term such as identified by Tripathi et al., J. Phys. C 18 (1985) L93.
They state that for PbTe this term may be quite large. However when setting out
to do this we didn’t initially realize that the response at le
The effect due to a magnetic field via "orb" uses a "double" approximation:
i) It applies the field only inside the spheres
ii) and it uses a "central field approximation", which is Gauge
dependent and valid only in the case of a single atom.
This implementation was originally intended for loca
Hi,
you may consider to use our NMR code, recently added to wien2k. It can use SOC
vectors,
however SOC Hamiltonian is not at the moment included in the perturbation, I
have a strong intention to do it.
I suspect that this term may contribute to the shielding itself, but not that
much to the
Dear Wien2k Community
We have been recently working on estimating semiconductor g-factors and
related issues in order to estimate NMR shifts in semiconductors with spin-orbit
coupling. We took GaAs as a test case with SOC, and the band-structure
appears to be similar to what has been reported, wi
6 matches
Mail list logo
