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Re: [abinit-forum] Dielectric Function Calculation with optic code


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  • From: Bohdan Andriyevsky <bandri@tu.koszalin.pl>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Dielectric Function Calculation with optic code
  • Date: Fri, 24 Jun 2005 14:04:42 +0200

Dear Konstantin,
You are maybe right. I am not familiar with annddb code. However, the magnitudes of epsilon'(0 eV) obtained for my crystal using 'optic' were very small and very far form the experimental square of refractive index in the visible range (the range of transparency of my crystal). Another reason of this discrepancy may be that my crystal is of molecular type with low density (1.5 g/cm3). So, it is probably not a good object for the 'abinit'.

Regards,
Bohdan Andriyevsky

Konstantin Rushchanskii napisaƂ(a):

Dear Bohdan,



I had right the same problem with another crystal: the calculated
magnitudes of epsilon' (0 eV) obtained by 'optic' and 'anaddb' were
very different. Unfortunately, I had no obtained an answer on similar
question. The value of epsilon' (0 eV) obtained with 'anaddb' seem to
be right.



May be the answer is, that anaddb takes into account also the phonon
degrees of freedom (and corresponding part of esilon (0eV)), and
utilizing the optic utility you have only electronic contribution to
espilon (0eV)?

Sincerely,
K.Rushchanskii






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