BETAVIB (Vibrational contribution to the SHG and Electro Optic-Effect)

rbnfritz

Hi,

I am trying to reproduce the results of an article that specifically focuses on LiNbO3. When using the 'BETAVIB' option, the manual states that the estimation is performed via "d", and the result is printed in the output as:

" VIBRATIONAL POCKELS TENSOR, FREQ.=

DIRECTION CHI(2)"
And

VIBRATIONAL SHG TENSOR, FREQ.=

DIRECTION CHI(2)

But in this article https://onlinelibrary.wiley.com/doi/full/10.1002/pssb.20230005, they (or maybe I misunderstood) said they compute beta using crystal17, and the same is true in this one: https://www.sciencedirect.com/science/article/pii/S0927025623005232. Also, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.045140 seems to follow the same rule.

I want to clarify which term is printed in the output file "Using" BETAVIB, and in what unit it is printed?.

Best.
Rubén Fritz.

aerba

Hi,

Could you please share your CRYSTAL output file from the BETAVIB calculation? In case you also computed just the electronic term, could you share those output files as well?

The first link you give looks broken: 404 page not found.
Thanks,

rbnfritz

Hi,

Thanks. Yes, Fisrt this is the first paper: https://doi.org/10.1002/pssb.202300051.

Here is the Electronic contribution to SHG and EO output file.
Electronic.out

This is the BETAVIB part.
BETAVIB.out
Best.

Rubén Fritz.