Spin-resolved band structure

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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WEIW
Posts: 34
Joined: Fri Nov 24, 2017 9:48 am

Spin-resolved band structure

Post by WEIW » Thu Mar 03, 2022 8:52 am

Dear all,
When I include the SOC in the calculation, and I want to distinguish the spin-down and spin-up electronic states in the obtained band structure, how can I extract the spin weight? Are the contents of the o.spin_factors_UP_interpolated and o.spin_factors_DN_interpolated files the spin weights?

Best wishes,
Liu.
Dr. LIU Hongling
School of Physics, Shandong University
Jinan, CHINA

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Davide Sangalli
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Re: Spin-resolved band structure

Post by Davide Sangalli » Thu Mar 03, 2022 1:50 pm

Yeah, they are.
You can use them to weight the bands and the DOS.

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/

WEIW
Posts: 34
Joined: Fri Nov 24, 2017 9:48 am

Re: Spin-resolved band structure

Post by WEIW » Thu Mar 17, 2022 9:02 am

Dear Davide,
I plotted the band structure of MoSi2N4 with spin weights in o.spin_factors_UP_interpolated and o.spin_factors_DN_interpolated, but I didn't get the expected result. Theoretically, the spin polarizations at the K and K' valleys are opposite after considering the SOC, but what I get is the same.Image Then I simulated the band structure of MoS2, and I did not get the band structure of the opposite spin polarization. Can you help me see where the problem is ?

Best wishes,
Liu
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Dr. LIU Hongling
School of Physics, Shandong University
Jinan, CHINA

User avatar
Davide Sangalli
Posts: 610
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
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Re: Spin-resolved band structure

Post by Davide Sangalli » Fri Apr 22, 2022 3:08 pm

Dear Liu,
I do not see the files for the interpolation run.
Can you attach them ?

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/

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