noncollinear magnetism without SOC

[chao zhou]

Hello, He Xu,

Thank you very much for developing TB2J and for your ongoing support. I have a question about calculating the exchange parameters for nonlinear magnetism. Can this be done without considering spin-orbit coupling? I only have one wannier.wout file, as the spin is not a good quantum number. For example, I would like to set up a spiral magnetic order using the generalized Bloch theorem.

Additionally, I noticed in the list of developed features that there is a spin wave spectrum for nonmagnetic materials. Does this mean that the results obtained from the spin wave spectrum for non-FM materials may not be applicable? I also saw that there is a planned feature for spin-lattice coupling. Would this development be complex? If you have any references or suggestions, I would greatly appreciate it.

Thank you, and have a great day!

Best regards,
zhouchao

[Xu He]

On Fri, Jul 14, 2023 at 1:00 PM chao zhou <zc97...@gmail.com> wrote:

Hello, He Xu,

Thank you very much for developing TB2J and for your ongoing support. I have a question about calculating the exchange parameters for nonlinear magnetism. Can this be done without considering spin-orbit coupling? I only have one wannier.wout file, as the spin is not a good quantum number. For example, I would like to set up a spiral magnetic order using the generalized Bloch theorem.

It is possible to compute the exchange parameters from non-collinear spin DFT calculation without SOC but if you need the DMI anisiotropic exchange it is not possible.

Currently TB2J cannot work with generalized-Bloch theorem.   Also I am not sure if you can get the Wannier function for GBT.

Additionally, I noticed in the list of developed features that there is a spin wave spectrum for nonmagnetic materials. Does this mean that the results obtained from the spin wave spectrum for non-FM materials may not be applicable?

Yes, there is some issue with the AFM spin-wave spectrum. A new implementation is already done but we will have to wait some time to make it public.  

I also saw that there is a planned feature for spin-lattice coupling. Would this development be complex? If you have any references or suggestions, I would greatly appreciate it.

This is done as well. We will need some time to make it public. 

Best wishes,

HeXu

 

Thank you, and have a great day!

Best regards,
zhouchao

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