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.


PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684

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