Hi,
I do not know too much about Wannerization and LCAO models.
However, I'd like to mention the PES program, which is included in WIEN2k.
It uses the atomic cross sections (as you mentioned), but not the
wavefunctions, but the "renormalized" partial DOS. (This will omitt the
interstital and renormalize in particular the delocalized orbitals).
It does NOT include phases (interference), but our experience is quite
good - although limited. Check out the PES section in the UG and the
corresponding paper by Bagheri&Blaha.
Regards
Am 15.02.2024 um 01:41 schrieb pluto via Wien:
Dear All,
I am interested to project WIEN2k band structure onto atomic orbitals,
but getting complex amplitudes. For example, for graphene Dirac band
(formed primarily by C 2pz) I would get two k-dependent complex numbers
A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites,
and these coefficients for other orbitals (near the Dirac points) would
be nearly zero. Of course, for graphene I can write a TB model and get
these numbers, but already for WSe2 monolayer TB model has several bands
(TB models for WSe2 are published but implementing would be
time-consuming), and for a generic material there is often no simple TB
model.
Some time ago I looked at the WIEN2k wave functions, but because of the
way LAPW works, it is not a trivial task to project these onto atomic
orbitals. This is due to the radial wave functions, each one receiving
its own coefficient.
I was wondering if I can somehow get such projection automatically using
Wien2Wannier, and later with some Wannier program. I thought it is good
to ask before I invest any time into this.
And I would need it with spin, because I am interested with systems
where SOC plays a role.
The reason I ask:
Simple model of photoemission can be made by assuming coherent addition
of atomic-like photoionization, with additional k-dependent initial band
amplitudes/phases. One can assume that radial integrals in photoemission
matrix elements don't have special structure and maybe just take atomic
cross sections of Yeh-Lindau. But one still needs these complex
coefficients to allow for interference of the emission from different
sites within the unit cell. I think for a relatively simple material
such as WSe2 monolayer, the qualitative result of this might be
reasonable. I am not aiming at anything quantitative since we have
one-step-model codes for quantitative.
Any suggestion on how to do this projection (even approximately) within
the realm of WIEN2k would be welcome.
Best,
Lukasz
PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
