Adding DrudeWBS term for metallic systems

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Zafer Kandemir
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Joined: Wed May 06, 2020 9:43 am
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Adding DrudeWBS term for metallic systems

Post by Zafer Kandemir » Sun Oct 31, 2021 9:49 am

Dear Developers,

I calculated the optical spectrum of metallic systems with GW+BSE level. I plotted EELS graph. How to decide the Drude variables for this system? "DrudeWBS (real part, imaginary part) # eV" Is it right?
"The imaginary part of Drude corresponds to the width of the peak appearing in the EELS": In my figure, is the value of about 0.2 corresponding to this expression? Or 1.9?

Best regards.
Zafer
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Dr. Zafer Kandemir
Postdoctoral Researcher (Theoretical Physicist)
Mechanical Engineering Department
Eskisehir Technical University
26555 Tepebasi-ESKISEHIR/TURKEY
(PhD Physics - Izmir Institute of Technology)

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Daniele Varsano
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Re: Adding DrudeWBS term for metallic systems

Post by Daniele Varsano » Mon Nov 01, 2021 9:20 am

Dear Zafer,
How to decide the Drude variables for this system?
This is an empirical parameter, you can choose it by extracting from the literature (either theo or experiments).
Another way is to calculate the eels for very small q value (compatible with your q point grid) and extrapolating to the lim q->0
DrudeWBS (real part, imaginary part) # eV Is it right?
Yes, right
"The imaginary part of Drude corresponds to the width of the peak appearing in the EELS": In my figure, is the value of about 0.2 corresponding to this expression? Or 1.9?
It seems to be 0.2eV, this is indeed the width of the Lorentzian peaked on the plasmon energy.

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/

Zafer Kandemir
Posts: 26
Joined: Wed May 06, 2020 9:43 am
Contact:

Re: Adding DrudeWBS term for metallic systems

Post by Zafer Kandemir » Tue Nov 09, 2021 7:01 am

Dear Daniele,

Thank you for your reply. Can we call the real and imaginary part of the Drude: the plasma frequency w_p (in eV) and the collision frequency (in eV)?

Best regards.
Zafer
-------------------
Dr. Zafer Kandemir
Postdoctoral Researcher (Theoretical Physicist)
Mechanical Engineering Department
Eskisehir Technical University
26555 Tepebasi-ESKISEHIR/TURKEY
(PhD Physics - Izmir Institute of Technology)

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Daniele Varsano
Posts: 3127
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Adding DrudeWBS term for metallic systems

Post by Daniele Varsano » Tue Nov 09, 2021 9:43 am

Dear Zafer,
it is not clear to me what you mean by collision frequency, anyway the imaginary part it is related with the lifetime of the excitation.
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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