[Wien] about SOC band structure

王静 wangjingjing at ciac.jl.cn
Thu May 23 04:57:19 CEST 2013


Hi, there,

  I have a question confusing me for a long time. For WIEN, it is possible to distinct the spin up and spin down channels for DOS plot in SOC calculation, while this is impossible for band(only one sort of line would be performed). I understand that it is the mixing effect for SOC. Then, what is the meaning for the two spins in DOS? 

So I wonder how WIEN deals with this matter. If someone is familiar with VASP, it is known that neither DOS nor band plot can display two spins in SOC calculation. 

Furthermore, in WIEN, a given state could be heavier plotted in band structure. So the other question is does it make any sense if one spin state (such as spin up) is specified for the d orbitals of an ion in SOC-included band? 

Thanks in advance!
                     

                   WANG jing
        wangjingjing at ciac.jl.cn
          2013-05-23


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