Total spin (J-resolved) projected band structure with SOC
Posted: Fri Aug 25, 2023 8:25 am
I asked this question on the "Using Vasp" forum and the moderator was kind enough to say that this is not possible to do in Vasp). I was curious if someone could suggest a code that can do J-projected band structure calculations (with SOC). Here is my original question. Does anyone have any idea of what code can accomplish this?
I have been asked by a colleague if it is possible to calculated the spin-projected band structure (with SOC) for a material he is studying. He referenced a paper (Boschini et al. Sci. Reports 2015 - open access: https://www.nature.com/articles/srep15304). In this paper the authors show (Fig 4e) the band structure for Bi2Te3 with the j=1/2, 3/2 character of the band structure along the X-Gamma-L line. Is it possible to do something similar using Vasp? In particular, I would like to show the projected J character with SOC for a similar, but different material. The authors used a KKR Green's function code. I would like to use a plane wave code if possible. Thanks for any advice you can offer.
I have been asked by a colleague if it is possible to calculated the spin-projected band structure (with SOC) for a material he is studying. He referenced a paper (Boschini et al. Sci. Reports 2015 - open access: https://www.nature.com/articles/srep15304). In this paper the authors show (Fig 4e) the band structure for Bi2Te3 with the j=1/2, 3/2 character of the band structure along the X-Gamma-L line. Is it possible to do something similar using Vasp? In particular, I would like to show the projected J character with SOC for a similar, but different material. The authors used a KKR Green's function code. I would like to use a plane wave code if possible. Thanks for any advice you can offer.