How to simulate the Raman Spectroscopy?

[SHANG_Yuxuan]

Hi,

The reviewer want us simulate the Raman Spectroscopy to compare with the experimental one.

Our system is RuO2 doped with other single atoms.

Is it possible to compute them?

Best

shan

[jonathan_lahnsteiner2]

Dear SHANG Yuxuan,

It is possible to compute Raman spectra with VASP. You can do this with a finite differences or a density functional perturbation theory approach by setting the tag IBRION to 5,6, 7 or 8. Please check the documentation for more information.
finite differences
Phonons from density-functional-perturbation theory

I hope this answers your question.
All the best Jonathan

[alex]

Hello shan,

is this close to what you are looking for?

In case you don't want to deep dive into Raman, maybe the referees are happy with modes only, e.g., just the positions of possible vibrations alone, not the intensities.

Best regards,

alex

[SHANG_Yuxuan]

Thank you alex.

This one is very closed to what I want.

Best,

Shan