Can I get total angular momentum of exciton ?

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Can I get total angular momentum of exciton ?

Postby young » Thu Jun 06, 2019 9:16 pm

Dear developers,

I have finished GW and BSE calculation. Now I want to get total angular momentum of some excitons for my future research. My question is can I get total angular momentum of exciton by YAMBO code ? If yes, how to get it?

In present, I calculate the exciton oscillator strenght and amplitude. And I get these result,

# Electron-Hole pairs that contributes to Excitonic State 10 more than 5%
#
# K-point [iku] Weight
# 0.000000 0.000000 0.000000 0.228331
# 0.000000 0.166667 0.000000 0.901861
# 0.000000 0.333333 0.000000 1.000000
# 0.00000 -0.50000 0.00000 0.09408
# 0.125000 0.000000 0.000000 0.351986
#
# Band_V Band_C K ibz Symm. Weight Energy
#
30.00000 31.00000 3.00000 2.00000 0.86590 2.83574
30.00000 31.00000 3.00000 1.00000 0.86569 2.83574
28.00000 31.00000 2.00000 1.00000 0.51278 2.82876
28.00000 31.00000 2.00000 2.00000 0.51212 2.82876
30.00000 31.00000 5.00000 1.00000 0.33572 2.87022
30.00000 31.00000 5.00000 2.00000 0.33561 2.87022
28.00000 31.00000 1.00000 1.00000 0.23135 2.67649
30.00000 32.00000 2.00000 1.00000 0.18412 2.91751
30.00000 32.00000 2.00000 2.00000 0.18404 2.91751
29.00000 31.00000 2.00000 1.00000 0.13872 2.89328
29.00000 31.00000 2.00000 2.00000 0.13863 2.89328
29.00000 32.00000 1.00000 1.00000 0.11466 2.97985
27.00000 31.00000 1.00000 1.00000 0.07426 2.77019
##################################################################################

I try to get total angular momentum from single-particle picture. But there are too many transitions. So Is it possible to get angular momentum of exciton? Thanks in advance!

Best
Ke

Ke Yang
PHD student
Rensselaer polytechnic institute, troy, NY, US
Hunan university, changsha, Hunan, China
young
 
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Re: Can I get total angular momentum of exciton ?

Postby Daniele Varsano » Fri Jun 07, 2019 8:47 am

Dear Ke Yang,
unfortunately there is not an option to extract the excitin angular momentum.

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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Daniele Varsano
 
Posts: 1950
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Re: Can I get total angular momentum of exciton ?

Postby claudio » Fri Jun 07, 2019 9:35 am

Dear Ke Yang,

an additional suggestion you,
you can try to project Kohn-Sham wavefunctions on atomic orbitals using projwfc.x
in quantum-espresso and try to guess which are the most important angular momentum
that contribute to the excitons.

best
Claudio
Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, Bâtiment D
38042 Grenoble cedex 9 France
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info
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Re: Can I get total angular momentum of exciton ?

Postby young » Fri Jun 07, 2019 3:26 pm

Dear Claudio,

Thank you very much. It is a good suggestion. In fact, I have done that, but It seems there are too many states contributing the exciton, so it can be very difficult. Anyways, Thanks for your response.

Best
Ke

claudio wrote:Dear Ke Yang,

an additional suggestion you,
you can try to project Kohn-Sham wavefunctions on atomic orbitals using projwfc.x
in quantum-espresso and try to guess which are the most important angular momentum
that contribute to the excitons.

best
Claudio
young
 
Posts: 9
Joined: Wed Apr 03, 2019 3:50 pm


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