Optical Properties calculation using CRYSTAL code

R.Zosiamliana · wrote on 3 Mar 2025, 16:51

Dear code developers',

I am currently working on optical materials for optoelectronic device applications using CRYSTAL code. However, I have been unable to find any input files or methods for calculating photon energy (or frequency) versus optical parameters, such as the real and imaginary parts of the dielectric constant, refractive index, extinction coefficient, or optical absorption coefficient.

While reviewing several research articles, I did not come across any studies where optical properties were calculated using the CRYSTAL code.

Therefore, I would like to ask: Is it possible to calculate photon energy vs. optical parameters using the CRYSTAL code? If so, I would greatly appreciate any guidance on how to set up the input file for such calculations.

Thank you in advance for your help!

Best regards,
R. Zosiamliana
Physical Sciences Research Center (PSRC)
Pachhunga University College
Mizoram, India

Jacques · wrote on 3 Mar 2025, 20:06

Dear R. Zosiamliana,

Kindly consider chapter 10 of the CRYSTAL23 manual.

R.Zosiamliana · wrote on 3 Mar 2025, 20:18

Dear Jacques thank you for your help. However, when i come across Chapter10, i could not find convincing input for the above mentioned properties.

I have uploaded the kind of output i required.

I kindly request for your help!!

Best regards,
R.Zosiamliana

Jacques · wrote on 3 Mar 2025, 20:24

The keyword that allows to obtain the dielectric function as a function of photon energy is DYNAMIC. See sec. 10.2.2. Other optical parameters can also be derived. That being said, I do agree that the documentation can be improved.

R.Zosiamliana · wrote on 3 Mar 2025, 20:31

Thank you Jacques for your kind help.
This will solve multiple problems of my current work

Regards
R.Zosiamliana