Burstein Moss Shift using MBPT

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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sitangshu
Posts: 193
Joined: Thu Jan 05, 2017 8:08 am

Burstein Moss Shift using MBPT

Post by sitangshu » Tue Sep 18, 2018 2:25 pm

Dear Sir,

Suppose I doped a system degenerately and obtained the GS+excited state energies. Is it then possible to extract information about the Burstein Moss Shift? If yes, can you please let me know...

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Daniele Varsano
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Re: Burstein Moss Shift using MBPT

Post by Daniele Varsano » Wed Sep 19, 2018 1:19 pm

Dear Sitangshu,
yambo recalculate the occupation energy after doping and if you do an absorption calculation it will include all the allowed transitions, so you should observe th shift with respected the undoped case.
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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sitangshu
Posts: 193
Joined: Thu Jan 05, 2017 8:08 am

Re: Burstein Moss Shift using MBPT

Post by sitangshu » Thu Sep 20, 2018 3:05 am

Thank you Daniele.
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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