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Can we obtain the orbital decomposition of exchange coupling parameter
Date: 2020/10/14 12:19
Name: Yi Ding   <ydinghz@hznu.edu.cn>

Dear developers:
Recently, I have read the paper “Microscopic understanding of magnetic interactions in bilayer CrI3” (PRB 3, 031001(R) (2019)). In this paper, the authors have used the OpenMX code to do a magnetic force theory calculation and obtained the orbital decomposition of exchange coupling parameter. From the PDF file of OpenMX Developer’s Meeting 2016 (https://t-ozaki.issp.u-tokyo.ac.jp/meeting16/OMX-Han-2016Nov.pdf), it seems orbital decomposition of exchange coupling parameter have been realized in the OpenMX code. However, from the User's manual of OpenMX 3.9, the jx code can obtain the total j value only. So, how can we obtain the orbital decomposition of exchange coupling parameter?
Thank you.
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Re: Can we obtain the orbital decomposition of exchange coupling parameter ( No.1 )
Date: 2020/10/14 15:47
Name: Yi Ding  <ydinghz@hznu.edu.cn>

I find there are two Jx code. I have found the "Yoon, Hongkee; Kim, Taek Jung; Sim, Jae-Hoon; Han, Myung Joon (2019), “Jx: An open-source software for calculating magnetic interactions based on magnetic force theory”, Mendeley Data, V1, doi: 10.17632/kg5x95gwgj.1", which can do a orbital decomposition of exchange coupling parameter.
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Re: Can we obtain the orbital decomposition of exchange coupling parameter ( No.2 )
Date: 2020/10/21 16:36
Name: T. Ozaki

Hi,

Jx developled by the Han group is your choice.

Regards,

TO
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