Hello dear researchers
I am confused, I calculated by DFT the dielectric tensor as a function of frequency for BaTiO3 and found a value of the dielectric constant which is 6.5, while in the experimental studies they studied this constant as a function of temperature and they found values in the order of 6000.
My question is: is there a difference between the theoretical and experimental dielectric constant? Is it normal to find such values or have I made mistakes in the DFT calculation ???
Raise the temprature...if the value is neraly equal then it's okk
Dear
Hamza Elaamri
Dielectric could be calculated from, UV, DFT, LCR meter.
Its just a polarization of + and - ions.
For Experimental ( 4 types of polarization occurs, depends on sample shape and thickness),
In Case DFT you may calculate hyperpolarizability (first order or second order).
Hope fully do your work.
Don't confuse by comparing DFT and Experiment data.
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