imaginary and real part of dielectric function for honeycomb borophene

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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babak.min
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imaginary and real part of dielectric function for honeycomb borophene

Post by babak.min » Fri Jan 26, 2024 12:23 pm

dear all
I am triyng to find the imaginary and real part of dielectric function for honeycomb borophene. the band structure indicate that the structure is metal. then i ploted the imaginary and real part of dielectric function, but the result was not match to a metal structure, because the imaginary part of metal in around 0 energy should be an infinite. but my result does not show this. i have attached the inputs file and the diagrams.


I thank you so much for your help.
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babak.m

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Daniele Varsano
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Re: imaginary and real part of dielectric function for honeycomb borophene

Post by Daniele Varsano » Mon Jan 29, 2024 9:44 am

Dear babak.m,
please sign your post with your name and affiliation, this is a rule of the forum. You can set it once for all filling the signature in your user profile.

The reason why you do not get the metal behaviour is because intraband contribution to the response function is not included, if you inspect your report file there is a warning indicating this issue. You can include it via a Drude model, assigning a Drude plasmon frequency and widhts
using DrudeWBS variable (use -V resp when generating input file). To include the intraband contribution in the screening, you can also use the Drude model when using the multi-pole approximation, or full frequency integration.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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