Circularly optical absorption for 2D material

You can post here problems arising when using the release 4.5 of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano, andrea.ferretti, myrta gruning, Conor Hogan

Post Reply
Yilv Guo
Posts: 2
Joined: Sat Feb 29, 2020 4:01 am

Circularly optical absorption for 2D material

Post by Yilv Guo » Tue Mar 17, 2020 1:06 pm

Dear developers:

Does Yambo support the caculation for circularly polarized absorption of 2D material?
Dr. Yilv Guo
School of Physics, Southeast University, Nanjing, China.

User avatar
Daniele Varsano
Posts: 3354
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Circularly optical absorption for 2D material

Post by Daniele Varsano » Tue Mar 17, 2020 4:29 pm

Dear Yilv,
please fill your signature with your name and affiliation, this is a rule of the forum. you can do it once for all by filling the signature field in the user profile.

In Yambo, you can calculate kerr effect by using the yambo_kerr and in general, the off-diagonal component of the dielectric tensor needed to calculate circular dichroism.
You can have a look at this paper by D: Sangalli:
https://journals.aps.org/prb/abstract/1 ... .86.125139
and at this threads:
viewtopic.php?p=6278#p6278
viewtopic.php?p=8299#p8299

Unfortunately at the moment, the yambo_kerr tutorial is not available, but you can have a look to section 5.2.1 of the latest yambo paper:
https://iopscience.iop.org/article/10.1 ... 15d0s5-2-1

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/

User avatar
amolina
Posts: 130
Joined: Fri Jul 15, 2011 11:23 am
Location: Valencia, Spain
Contact:

Re: Circularly optical absorption for 2D material

Post by amolina » Tue Mar 17, 2020 6:59 pm

Dear Yilv,
As Daniele told you, Yambo calculates the circularly polarized absorption. Recently we submitted an arxiv (https://arxiv.org/abs/1912.01888) with calculations of circular light. We give there some details of the methodology.
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

Yilv Guo
Posts: 2
Joined: Sat Feb 29, 2020 4:01 am

Re: Circularly optical absorption for 2D material

Post by Yilv Guo » Sat Mar 28, 2020 7:27 am

I have fill my signature, sorry that it is my fist time to join the forum. Thank you for these messages, and i will learn it.

Best,
Yilv
Dr. Yilv Guo
School of Physics, Southeast University, Nanjing, China.

pyadav
Posts: 70
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: Circularly optical absorption for 2D material

Post by pyadav » Sat Feb 19, 2022 9:09 am

Dear team Yambo,

I followed the mentioned links for the optical absorption for circularly polarised light in 2D materials but was unable to follow the procedure in the Yambo code. If there is any tutorial updated recently or any other forum discussion where based on this please share the link.

Wishes,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

User avatar
Davide Sangalli
Posts: 446
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
Contact:

Re: Circularly optical absorption for 2D material

Post by Davide Sangalli » Mon Feb 21, 2022 10:35 am

Dear Yilv,
unfortunately, we did not import the kerr tutorials to the wiki yambo website yet.

In any case, it is just a BSE calculation with an extra flag in input

Code: Select all

BSEprop="abs kerr"    # '[BSS] abs/kerr/magn/dichr trace'
The absorption direction needs to be in-plane (either x or y direction)
Then you will get eps_xx(w) and eps_xy(w) components of the dielectric tensor in two separate files

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

sabrine
Posts: 5
Joined: Tue Apr 26, 2022 3:05 pm
Location: Paris , France

Re: Circularly optical absorption for 2D material

Post by sabrine » Mon Jun 20, 2022 10:29 am

Dear Yilv Guo,

I see your post about circularly optical absorption , actually now i have the same problem
I would like to calculate the absorption spectra for left and right circular polarization .

Please did you find a way to do it with Yambo ???

Thanks alot
Sabrine.
Dr.Sabrine Ayari
Laboratoire de Physique de lÉcole normale supérieure, ENS, Université PSL, CNRS, Sorbonne Université, Université Paris-Diderot, Sorbonne Paris Cité, Paris, France

User avatar
Davide Sangalli
Posts: 446
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
Contact:

Re: Circularly optical absorption for 2D material

Post by Davide Sangalli » Thu Jun 23, 2022 9:34 am

Dear Sabrine,
with the info in this thread you should be able to compute it...

eps_R and eps_L are just a combination of eps_xx and eps_xy

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Post Reply