How to simulate the Raman Spectroscopy?

Queries about input and output files, running specific calculations, etc.


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SHANG_Yuxuan
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How to simulate the Raman Spectroscopy?

#1 Post by SHANG_Yuxuan » Mon Oct 28, 2024 8:19 am

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
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Re: How to simulate the Raman Spectroscopy?

#2 Post by jonathan_lahnsteiner2 » Mon Oct 28, 2024 8:36 am

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
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Re: How to simulate the Raman Spectroscopy?

#3 Post by alex » Tue Oct 29, 2024 7:35 am

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


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Re: How to simulate the Raman Spectroscopy?

#4 Post by SHANG_Yuxuan » Tue Oct 29, 2024 12:41 pm

Thank you alex.

This one is very closed to what I want.

Best,

Shan


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