Questions tagged [spin-orbit-coupling]

For questions related to the calculation of the interaction of spin electronic states or weak magnetic interaction between an electrons spin and orbital motion.

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12
votes
2answers
781 views

Total spin and/or multiplicity for transition metal ions?

I am trying to input various charge states of various transition metal ion species into DFT calculations. The program requires an input of multiplicity = 2*(total spin) + 1. I have an undergraduate-...
10
votes
1answer
324 views

Spin–orbit interaction with DFT

I'm new to DFT. Does the DFT take into account the spin-orbit interaction? On the one hand, this is a relativistic effect, perhaps DFT does not take it into account. However, on the other hand, I ...
15
votes
2answers
943 views

What is the difference between Ultrasoft, ONCV and PAW Pseudopotentials? Which is better for a spin-orbit coupled calculation?

I am trying to do spin-orbit coupled calculations for various topological insulators. I have found papers using Quantum Espresso with ONCV pseudopotentials and papers using VASP with PAW ...
13
votes
2answers
759 views

How many spin states do Cu+ and Cu2+ have and why?

I know an electron can have two spin states, "spin up" and "spin down", but recently I was asked how many spin states do $\ce{Cu^+}$ and $\ce{Cu^{2+}}$ have, and why? Does anyone ...
9
votes
1answer
104 views

Should I use a lower threshold for calculations involving SOC?

I'm studying a compound $\ce{VSe_2}$ using the DFT package Quantum ESPRESSO (QE). The following is the input file. ...
8
votes
0answers
59 views

Bloch wave function extraction for the specific k-points and specific band from QE calculation [closed]

I would like to use QE to obtain u_K(r), which is the Bloch wave function of spin-up maximum valance band at K point. If I define the K point in the input file and do an SCF calculation by QE ...
8
votes
1answer
142 views

Regarding spin-orbit coupling on DFT codes

In most DFT codes like QE and VASP, spin-orbit coupling (SOC) can be incorporated by employing fully relativistic pseudopotentials. My question is with regard to the implementation of SOC among ...