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.
14
questions
4
votes
1answer
46 views
How can I obtain seperate spin-up and spin-down bands while considering Spin Orbit Coupling in Quantum ESPRESSO?
I have been studying a magnetic material with SoC taken into consideration. The main aim was to obtain the band structure.
when I use spin_component = 1 in the ...
9
votes
2answers
85 views
Can we consider SOC in FM materials using QE?
This is a follow-up question to my question posted here. I've been trying to study the effects of spin-orbit coupling (SOC) on the band structure of ferromagnetic (FM) material VSe$_{2}$. The input ...
9
votes
1answer
100 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.
...
4
votes
0answers
26 views
Is there a way I could calculate the pressure and use SOC at the same time?
I have been trying to find the appropriate k-point grid via convergence in quantum ESPRESSO (QE). The following is my input file.
...
7
votes
3answers
328 views
For which elements should I include spin orbit coupling in Quantum ESPRESSO?
I'm trying to study a Yb-Ge-Sb compound and would like to include spin-orbit coupling (SOC). In Quantum ESPRESSO, this is done by including the following tags in the ...
13
votes
2answers
379 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 ...
10
votes
2answers
200 views
Spin orbit coupling from spin polarized density of states?
My knowledge in these areas of physics is lacking, so please expect naivety ahead (perhaps, dumb down your answer accordingly).
From what I read online, spin orbit coupling is how the angular momentum ...
16
votes
3answers
291 views
What's the difference between spin-unpolarized, spin-polarized and non-colinear calculation?
The central goal of the first-principles simulation with DFT is to solve the Kohn-Sham equation:
$$[-\dfrac{1}{2}\nabla^2+v_{\textit{eff}}(\vec{r})]\phi_n(\vec{r})=E_n\psi_n(\vec{r}) \tag{1}$$
Here ...
12
votes
2answers
361 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 ...
8
votes
0answers
84 views
Is the non-trivial band topology in a system, caused by spin-orbit-coupling or band inversion?
How can we know that the non-trivial band topology in a system is driven by spin-orbit coupling (SOC) or by band inversion?
Based on my understanding, SOC causes the band inversion and makes the ...
11
votes
1answer
72 views
Spin density in systems with non-collinear magnetism using VASP
I have recently been working with non-collinear antiferromagnetic systems. I understand that, in order to obtain spin density, one must obtain the electron density in one configuration of spin and ...
11
votes
1answer
56 views
How to generate relativistic pseudo-potential using Vanderbilt USPP that captures spin-orbit coupling?
I have used Vanderbilt USPP for generating a pseudopotential that does not include the spin-orbit term.
But I want to have the spin-orbit coupling term included in the pseudopotential, to do ...
12
votes
2answers
522 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
241 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 ...
