Dear all,
I want to approximately calculate the g factor of excitons from the DFT
band structure as described in this PRB:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.235408
and for this I essentially need the momentum-matrix elements. I already
found that I can calculate the matrix elements of the velocity operator
and I modified write_p_avg.f90 to have access to all elements and not
only those between the valence and conduction bands. Yet, before
implementing something more solid, I noticed that I also need the
relativistic momentum as shown in Eq. (9) of the above paper. The
additional term due to spin-orbit coupling seems not to be included in
the calculation in compute_ppsi.f90 or is this also included in the
non-local part of the pseudo-potential? If this is the case, everything
is fine :) However, if this is not included, does anyone have an idea if
something like this is already included somewhere in the code maybe in
the DFPT/phonon code?
Kind regards
Thomas
--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - KOE / 103
Bergstr. 66c
01069 Dresden
Tel: +49 (0)351 463 39449
email: [email protected]
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