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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13
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1answer
81 views

How to determine which levels correspond to each other in LS coupling and jj-coupling?

In the LS coupling scheme, L, S and J are good quantum numbers; whereas in jj-coupling scheme, j1, j2 and J are good quantum numbers. I have learnt how to get the term symbols for LS coupling, and for ...
4
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1answer
94 views

How to change the spin-orbit coupling strength in VASP?

Since the effect of spin-orbit coupling plays an important role in a topological insulator, How to change the spin-orbit coupling strength in VASP?
8
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1answer
76 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 ...
4
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1answer
53 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
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2answers
96 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
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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
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0answers
28 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
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3answers
335 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
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2answers
470 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
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2answers
203 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
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3answers
330 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
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2answers
489 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 ...
9
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0answers
92 views

Is the non-trivial band topology in a system, caused by spin-orbit-coupling or band inversion? [closed]

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
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1answer
74 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
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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
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2answers
598 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
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1answer
254 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 ...