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.
30
questions
4
votes
0answers
47 views
Spin-orbit coupling in Siesta
I am going to simulate the electronic structure of the Au 111 surface including Fe-centered porphyrin on top. Since the molecule includes Fe, I first did spin-polarized calculations. Using converged ...
6
votes
0answers
26 views
How to change the magnetization direction in Quantum ESPRESSO?
I have a magnetic crystal system. I want to calculate the total energy of the system if the magnetization direction is aligned in different directions such as [110], [010]. By default Quantum ESPRESSO ...
9
votes
1answer
97 views
Error in nscf calculation while considering Spin Orbit Coupling in Quantum ESPRESSO
I am trying to do the band structure calculation considering the Spin Orbit Coupling but getting the following error:
...
7
votes
1answer
163 views
In which cases should SOC be included?
When dealing with 2D materials and monolayer families like : transition metal trihalides, TMDCs,...etc. In which cases SOC should be included in our calculations ?
5
votes
0answers
70 views
HSE06+SOC calculation in VASP: How to remove false k-points? [closed]
I followed the steps mentioned in the answer of question: How to carry out HSE06+SOC band structure calculation using VASP
but I found a zigzag band structure. Any idea how to remove false k-points in ...
4
votes
0answers
48 views
How to formulate the second quantization of DMI interaction?
The Dzyaloshinskii-Moriya interaction (DMI) existing in the interface of the ferromagnetic insulator and the metal with strong spin-orbit coupling (SOC) is shown below.
Mathematically, it can be ...
7
votes
1answer
84 views
Calculating the band structure of Bi2Se3 with spin-orbit coupling
I would like to simulate $\ce{Bi_2Se_3}$ using a DFT calculation on VASP. However, it seems I am not able to get a result; the electronic steps take $\sim \infty$ of time to complete. Here are the ...
8
votes
0answers
62 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 ...
4
votes
0answers
73 views
How to compile VASP without the flags -DNGXhalf and -DNGZhalf? [closed]
I'm trying to do spin-orbit coupling calculations with VASP but when I started to run them, I got this error:
...
7
votes
1answer
240 views
HSE06+SOC method using VASP
I have a query on HSE06 + SOC method in VASP.
This is a follow-up question to the comment given for a similar question at:
How to carry out HSE06+SOC band structure calculation using VASP?
I haven't ...
6
votes
0answers
29 views
Can the anomalous Hall effect only be applied to magnetic materials?
As I understand the anomalous Hall effect, in materials with a strong spin-orbit coupling, the intrinsic deflection effect is dominant over the side jump and skew scattering effects. In the intrinsic ...
5
votes
1answer
53 views
Help with definitions of SOC and ferromagnetic exchange terms in MoS2 Hamiltonian
I am trying to write eq. 2 in this PDF into matrix form (reproduced below) for numerical purposes. There are some definitions that I am not too familiar with, and don't seem to be given in the paper.
$...
4
votes
1answer
158 views
VASP GW+SOC band structure calculations
How may I carry out GW+SOC a band structure calculation using VASP? Could anyone familiar describe it step-by-step? I could not find any info regarding this on the VASP wiki.
13
votes
1answer
153 views
How to determine which levels correspond to each other in LS coupling and jj-coupling?
In the LS coupling scheme, L, S and J are good quantum numbers; whereas in jj-coupling scheme, j1, j2 and J are good quantum numbers. I have learnt how to get the term symbols for LS coupling, and for ...
4
votes
1answer
301 views
How to change the spin-orbit coupling strength in VASP?
Since the effect of spin-orbit coupling plays an important role in a topological insulator, How to change the spin-orbit coupling strength in VASP?
8
votes
1answer
188 views
Regarding spin-orbit coupling on DFT codes
In most DFT codes like QE and VASP, spin-orbit coupling (SOC) can be incorporated by employing fully relativistic pseudopotentials. My question is with regard to the implementation of SOC among ...
4
votes
1answer
107 views
How can I obtain seperate spin-up and spin-down bands while considering Spin Orbit Coupling in Quantum ESPRESSO?
I have been studying a magnetic material with SoC taken into consideration. The main aim was to obtain the band structure.
when I use spin_component = 1 in the ...
9
votes
2answers
218 views
Can we consider SOC in FM materials using QE?
This is a follow-up question to my question posted here. I've been trying to study the effects of spin-orbit coupling (SOC) on the band structure of ferromagnetic (FM) material VSe$_{2}$. The input ...
9
votes
1answer
112 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.
...
5
votes
0answers
59 views
Is there a way I could calculate the pressure and use SOC at the same time? [closed]
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
441 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
1k 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
267 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
649 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 ...
15
votes
2answers
1k 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
votes
0answers
113 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
votes
1answer
105 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
62 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
874 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
362 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 ...
