| Re: How to distinguish different spins in band structure by non-collinear DFT with spin-orbit coupling ( No.1 )|
- Date: 2008/02/06 10:35
- Name: T.Ozaki
In the non-collinear calculations, since the quantization axis of spin can
vary in space, striclty speaking, saying the spin-up and the spin-down is
meaningless, while it is assumed the quantization axis to be z-axis in the
What we can see in the PDOS provided by OpenMX is the PDOS projected on the
quantization axis of angles calculated from Mulliken populations on each
atomic site (the total DOS is projected on the quantization axis calculated
by total averaged spin angles).
Since the angle can differ from one site to other sites,
the "spin-up" and "spin-down" PDOSs are just resolved along the quantization axis
on each site.
How they are calculated can be found in the technical note