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Output file : linewidth.elself
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Joined: Mon Aug 29, 2016 10:53 am
Posts: 12
University: UTAR, Malaysia
Output file : linewidth.elself
Dear moderator,

I am trying to calculate the electron linewidth for Si. Part of the output file of linewidth.elself is shown below:

# ik ibnd E(ibnd) Im(Sgima)(meV)
1 1 -0.74249892970430E+01 0.14243828928565E+02
1 2 -0.15549393933031E+01 0.17835852274564E+02
1 3 0.28288370233154E+01 0.10970105629373E+02
1 4 0.71874242703168E+01 0.10959314852620E+01
2 1 -0.77195310860366E+01 0.12642910724996E+02
2 2 -0.14815899602857E+01 0.15980679611261E+02
2 3 0.20938202757165E+01 0.10580084757718E+02
2 4 0.68125006113451E+01 0.12096225200087E+01
3 1 -0.79356216530140E+01 0.13239883163266E+02
3 2 -0.14208743069544E+01 0.16125135270170E+02
3 3 0.12853500088248E+01 0.11984948268272E+02
3 4 0.63532620489267E+01 0.17871866369172E+01
4 1 -0.80763178333353E+01 0.18262670372369E+02
4 2 -0.13746785868772E+01 0.17548685522939E+02
4 3 0.44166788285887E+00 0.11059044570356E+02

Correct me if I am wrong, I believe Im(Sgima) is the electron linewidth. What about E(ibnd) ? What does E(ibnd) represents?

Thanks

Regards
Yeoh
UTAR Malaysia

Wed Sep 07, 2016 3:53 pm

Joined: Fri Jan 22, 2016 6:48 pm
Posts: 118
University: SUNY-Binghamton
Re: Output file : linewidth.elself
Dear Yeon,

E(ibnd) is the band energy at band number ibnd and k-point ik with respect to the Fermi level. In other words is the eigenvalue E_nk - E_F.

Best,
Roxana

_________________
Roxana Margine
Assistant Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000

Wed Sep 07, 2016 3:57 pm

Joined: Mon Aug 29, 2016 10:53 am
Posts: 12
University: UTAR, Malaysia
Re: Output file : linewidth.elself
Dear Dr Roxana,

Thanks. Actually I am interested in calculating the carrier scattering rate. To my understanding, the scattering rate, for a specific band ibnd, is given as:
Scattering rate = 2/(hbar)*Im(Sgima), where hbar is the reduced Planck constant and Im(Sgima) is the imaginary part of the electron self-energy which is taken from the output file of linewidth.elself.
So, to obtain a typical plot of carrier scattering rate vs energy, is it correct we plotted 2/(hbar)*Im(Sgima) vs E(ibnd)?

Thanks

Best regards
Yeoh

Thu Sep 08, 2016 1:18 pm

Joined: Fri Jan 22, 2016 6:48 pm
Posts: 118
University: SUNY-Binghamton
Re: Output file : linewidth.elself
Dear Yeon,

That's correct.

Best,
Roxana

_________________
Roxana Margine
Assistant Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000

Thu Sep 08, 2016 2:08 pm

Joined: Mon Aug 29, 2016 10:53 am
Posts: 12
University: UTAR, Malaysia
Re: Output file : linewidth.elself
Dear Dr Roxana,

Thank you so much

Regards
Yeoh

Thu Sep 08, 2016 2:36 pm
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