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 whole unit cell.

Am 26.11.2015 um 18:35 schrieb Joseph Ross:
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 least at the band 
edge involved such extensive currents.

I do have one followup question; for L=0 states I was not aware that the 
magnetic field option includes the field applied to the entire cell. Just to 
confirm, does this also include the interstitial electrons?

-Joe Ross


On Nov 25, 2015, at 12:58 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:

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 localized 3d (4f) electrons, 
where it might catch the main effects and both approximations are justified to 
some extend.

The NMR code, which was mentioned by Robert, calculates the perturbation of the 
wave functions due to an external field and then the resulting current. Then it 
integrates this using Biot-Savarts law and calculates the magnetic shieldings 
at the positions of the nuclei.

However, we do not calculate the perturbed eigenvalues ...

Peter Blaha

Am 24.11.2015 um 17:20 schrieb Joseph Ross:
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, with the split-off
hole band at about -0.33 eV. In order to estimate the g-factor in SOC
with the PBE functional (case.inso shown as the following), we applied
magnetic field by inorb and indmc files, for example as follows:

case.inso
WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
   0 0 1                           h,k,l (direction of magnetization)
2                       number of atoms with RLO
1 0.30 0.000 CONT             atom-number, E-param for RLO
2 0.30 0.000 CONT             atom-number, E-param for RLO
0 0      number of atoms without SO, atomnumbers

case.inorb
3  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
1 3 0 1 2                       iatom nlorb, lorb
2 3 0 1 2                       iatom nlorb, lorb
1000                        Bext in T
0. 0. 1.                    direction of Bext in terms of lattice vectors

case.indmc
-12.                      Emin cutoff energy
2                       number of atoms for which density matrix is calculated
1 3 0 1 2                     iatom nlorb, lorb
2 3 0 1 2                     iatom nlorb, lorb
0 0           r-index, (l,s)index

Nominally this should give the splitting of g*H*mu_B, with the effective
g factor ~-0.44 given for the GaAs conduction band from k.P
theory. We expected to get a modified value because of the
PBE gap being incorrect, but the CB edge splitting actually gives g=+2.0
with or without SO, both in 100T and 1000T. These are big fields, but
the Zeeman splitting seems to be small enough compared to spin-orbit.
g=2 is just the Lande g value for the CB edge, and as discussed for
example in Van Bree et al., PRB 85, 165323 (2012) perhaps this is
expected since ORB does not include a field applied to the
interstitial electrons, whereas the large negative g values in some of
these systems correspond to orbital currents extending over multiple
cells. It is not clear to us whether the matching at sphere
boundaries allows such currents to properly extend between atoms.

We are wondering, is this interpretation correct, and if so are there
any suggested ways around this or perhaps any other suggestions if
we want to estimate NMR Knight shifts for semiconductors? Or are
we making a simple mistake and would expect to get splittings
closer to the k.P values?

Note for the hole values, the HH and LH states are more or less equally
spaced (at least right at the edge where they are degenerate) and we
find g=1.1, somewhat smaller than the Lande value of 4/3 for P3/2.
(It is more difficult to tell the sign in this case.) The split-off holes
exhibit an even smaller splitting, corresponding to g~0.06, far from
the expected g=2/3, so maybe the guess about defaulting to the
Lande g-factor values is not correct? Any suggestions would be
appreciated.

-Joe Ross
-------------------------
Joseph H. Ross Jr.
Professor
Department of Physics and Astronomy
Texas A&M University
4242 TAMU
College Station TX  77843-4242
979 845 3842 / 448 MPHY
jhr...@tamu.edu / http://faculty.physics.tamu.edu/ross
-----------------------




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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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-------------------------
Joseph H. Ross Jr.
Professor
Department of Physics and Astronomy
Texas A&M University
4242 TAMU
College Station TX  77843-4242
979 845 3842 / 448 MPHY
jhr...@tamu.edu / http://faculty.physics.tamu.edu/ross
-----------------------




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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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