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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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Spin-orbit coupling(SOC) in geometry optimisation

When I tried including SOC during the optimization of InBi lattice constants, the lattice constant increased from 4.6 Å (without SOC) to more than 6 Å (with SOC), which seems like an 'incorrect' ...
James's user avatar
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7 votes
1 answer
135 views

How to check whether spin orbit coupling is strong or weak?

I am doing spin-orbit coupling (SOC) calculations using VASP. I had done a magnetic anisotropy calculation, but I do not know how to check whether the SOC is weak or strong. Any help would be highly ...
Khushi's user avatar
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6 votes
1 answer
58 views

VASP & Q.E - Crossing in the band structure in Weyl (nodes) and Dirac materials

I was doing some calculations involving Selenium (my advisor gave me this "task" as training. I'm an undergraduate student.), which exposes the Weyl nodes in its band structure, and I tried ...
Gabriel Elyas's user avatar
2 votes
0 answers
26 views

The Effect of SOC on Charge Transfer

Spin-orbit coupling (SOC) is a fundamental quantum mechanical phenomenon that arises due to the interaction between the spin of an electron and its orbital motion around an atomic nucleus. It is a ...
Jaafar Mehrez's user avatar
4 votes
0 answers
40 views

Where can I read about Valleytronics?

Where can I read about Valleytronics? Are there any good books or review papers or influential papers on this topic? The question was also posted at the Physics site.
Rich Hard Fine Man's user avatar
4 votes
1 answer
140 views

Spin-orbit coupling and lattice constant

Cross-posted on Chem.SE. Is there any evidence that spin-orbit coupling (SOC) leads to a crystal lattice distortion? Using Quantum Espresso and DFT, I am getting different relaxed lattice constants ...
freude's user avatar
  • 392
3 votes
1 answer
88 views

Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?

In VASP, one can use I_CONSTRAINED_M to constrain local magnetic moments to a certain direction in SOC calculations. However, this comes at the cost of adding an energy penalty to the total energy. ...
TribalChief's user avatar
  • 2,361
3 votes
0 answers
31 views

How to calculate kslice_b2 and kslice_b1 in wannierization?

How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
aysha aftab's user avatar
3 votes
1 answer
268 views

Calculating Reorganisation energy using ORCA

I wondered if anyone knows of a way to calculate the reorganization energy of a molecule utilizing orca 5.0.3.
Madeleine Fisher's user avatar
5 votes
0 answers
247 views

How to calculate singlet-triplet splitting energy with TD-DFT in ORCA?

I wish to reproduce the results from this paper by Truhlar and co-workers, where they treat a spin-forbidden reaction by considering two effective states coupled by a semi-empirical spin-orbit ...
S R Maiti's user avatar
  • 7,011
7 votes
1 answer
228 views

Spin-Orbit coupling effects in topological insulator Bi2Se3

I'm currently trying to understand this paper explaining the origin of band inversion in the topological insulator Bi2Se3. In Fig. 2 (see below) they explain by means of 4 steps how certain atomic (...
Mika R.'s user avatar
  • 141
2 votes
0 answers
189 views

How to include the spin-orbit coupling strength of only two or three elements in VASP? [closed]

I am trying to calculate magnetic properties in my material with VASP, much like Fig 3b of this paper. The paper says: "To understand the origin of the SIAin monolayer MnBi2Te4, we performed the ...
liao guo's user avatar
0 votes
1 answer
40 views

How do scalar states with different multiplities make spin-forbidden reactions possible?

This question is related to How spin-orbit coupling makes spin-forbidden reactions possible? - Matter Modeling Stack Exchange Even more importantly, [H,S2]=0 fails for multi-electron systems even ...
Bottisham's user avatar
4 votes
2 answers
300 views

How spin-orbit coupling makes spin-forbidden reactions possible?

My question is related to the Wikipedia page of spin-forbidden reactions https://en.wikipedia.org/wiki/Spin-forbidden_reactions When a reaction converts a metal from a singlet to triplet state (or ...
Bottisham's user avatar
8 votes
1 answer
2k views

SOC calculations in VASP

I have a question regarding spin-orbit coupling (SOC) calculation in VASP. For applying SOC in any system, should tags related to SOC be included in relaxation or in the SCF cycle? If it is in the SCF ...
Poonam Sharma's user avatar
5 votes
0 answers
194 views

About the mechanism of opening of the band gap in topological insulator with the inclusion of SOC [closed]

When we work on the topological insulator (protected by time reversal symmetry ), it is often said that the SOC is the main ingredient because it is a way to open a gap when the band inversion present....
JensenPang's user avatar
  • 2,903
4 votes
1 answer
820 views

Why I have difference between DOS and BAND gap?

As they advise everywhere, SKF should be considered without SOC, and already in NSCF, spin-orbit interaction should be included. But what is the actual question, as I know, band splitting occurs with ...
namelessenko's user avatar
4 votes
2 answers
538 views

How to compute spin projections in QE?

It's well known that VASP can print three orthogonal spin projections at each k point corresponding to each band in the file PROCAR controlled by the tags LORBIT and RWIGS. Is there a way to obtain ...
Hongyi Zhao's user avatar
9 votes
2 answers
1k views

How to obtain spin projected band structure for system with Spin Orbit Coupling?

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 ...
Ashique Lal's user avatar
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7 votes
1 answer
103 views

Some questions on case.energy and case.energyso in WIEN2k

In WIEN2k, the subprogram lapwso will generate both case.energy and case.energyso files. ...
Zhihui's user avatar
  • 111
9 votes
1 answer
485 views

Is it possible to do a collinear spin-orbit calculation in Quantum ESPRESSO?

In the presence of a 2D crystal and spin-orbit coupling, the SU(2) spin axial vector (Sx,Sy,Sz) decouples into an in-plane (Sx,Sy) and out-of-plane part Sz. For Quantum ESPRESSO, is there a way to ...
Paul Eugenio's user avatar
6 votes
0 answers
284 views

Spin-orbit coupling in Siesta [closed]

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 ...
masoud's user avatar
  • 61
8 votes
1 answer
614 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 ...
UJM's user avatar
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10 votes
1 answer
935 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: ...
UJM's user avatar
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7 votes
1 answer
177 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 ?
Chi Kou's user avatar
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5 votes
0 answers
250 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 ...
Ramesh Kumar's user avatar
6 votes
1 answer
412 views

How to formulate the second quantization of Dzyaloshinskii-Moriya 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 ...
Jack's user avatar
  • 15.2k
8 votes
1 answer
570 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 ...
PHy's user avatar
  • 121
8 votes
0 answers
298 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 ...
user3993's user avatar
4 votes
0 answers
600 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: ...
Ali Farajimohammad's user avatar
8 votes
1 answer
2k 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 ...
skm's user avatar
  • 196
7 votes
0 answers
80 views

Can the anomalous Hall effect only be applied to magnetic materials? [closed]

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 ...
Carmen González's user avatar
5 votes
1 answer
124 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. $...
TribalChief's user avatar
  • 2,361
5 votes
1 answer
724 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.
Chris's user avatar
  • 51
12 votes
1 answer
910 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 ...
S R Maiti's user avatar
  • 7,011
4 votes
1 answer
1k 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?
LeiWang's user avatar
  • 391
8 votes
1 answer
1k 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 ...
livars98's user avatar
  • 2,506
4 votes
1 answer
636 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 ...
Anoop A Nair's user avatar
  • 4,506
9 votes
2 answers
626 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 ...
Atom's user avatar
  • 1,005
9 votes
1 answer
583 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. ...
Atom's user avatar
  • 1,005
5 votes
0 answers
129 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. ...
Atom's user avatar
  • 1,005
9 votes
3 answers
1k 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 ...
JasonDavis's user avatar
14 votes
2 answers
3k 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 ...
Lenoir's user avatar
  • 149
10 votes
2 answers
632 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 ...
Hitanshu Sachania's user avatar
18 votes
3 answers
3k 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 ...
Jack's user avatar
  • 15.2k
21 votes
2 answers
6k 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 ...
Ashique Lal's user avatar
  • 1,631
9 votes
0 answers
171 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 ...
Alisufyan's user avatar
  • 691
11 votes
1 answer
456 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 ...
Daniel M.'s user avatar
  • 831
11 votes
1 answer
110 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 ...
Raj Kumar Paudel's user avatar
15 votes
2 answers
3k 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-...
anneb101's user avatar
  • 995