Spin-orbit coupling[1] means the system has a non-collinear spin. Therefore, spin exists as a spinor, hence there is no meaning to 'up' and 'down' spin. Still, is there any way to get fat-band plot separating 'up' and 'down' spin for a system with SOC? References: Xu, X.; Ma, Y.; Zhang, T.; Lei,...

I often see some papers that don't use pseudohydrogen passivating the slab's bottom side when doing DFT simulation on the metal oxide's surface, for example, the following description is from a paper about TiO2. It doesn't use pseudohydrogen. The calculated anatase TiO2 bulk lattice parameters o...