Questions tagged [spin-polarization]

Questions about spin polarization.

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Strange change in total energy when lattice relaxing of EuTiO3 material and then atomic relaxing in a specific direction using Quantum Espresso

These days, I'm having a trouble in atomic relaxing of "EuTiO3" with tetragonal symmetry using Quantum espresso 7.1 for a period of more that a week. This material have a transverse optical ...
Y. S. Lym's user avatar
4 votes
0 answers
162 views

How to calculate spin density in Quantum ESPRESSO? [closed]

I would like to ask how to calculate spin density like shown in Fig 2(f) in this paper using Quantum ESPRESSO? A simple tutorial/example will be appreciated.
J. Manopo's user avatar
  • 121
7 votes
1 answer
352 views

Why can't DFT calculate the accurate electronic configuration of the Oxygen atom?

I am trying to do a DFT calculation of Oxygen atoms with the VASP code. My settings follow the official tutorial on the Oxygen atom of VASP. But it turns out the energy levels of the two spin ...
Jack's user avatar
  • 1,977
4 votes
2 answers
386 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
788 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
  • 1,581
9 votes
1 answer
469 views

Spin polarized calculation gives different solution in SIESTA and Quantum ESPRESSO

I was trying to optimize Vanadium doped 4x4 MoS2 using SIESTA. Plotting the band structure I was able to see the symmetry breaking at K and K'. But when I tried to do the same calculation in Quantum ...
Ashique Lal's user avatar
  • 1,581
8 votes
1 answer
404 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
  • 2,561
11 votes
1 answer
612 views

Does the spin polarised DFT calculation mean broken time reversal symmetry?

Recently, I have got to learn that if time-reversal symmetry and inversion symmetry are present simultaneously in the system we have the following conditions on energy of Bloch's states: $$E_{n,\chi }(...
UJM's user avatar
  • 2,561
10 votes
1 answer
232 views

Why does the S squared value have no meaning in Density Functional Theory?

It is not the first time that I stumble upon the affirmation that spin and the $S^2$ value, under DFT, has no "real physical meaning". Why? If that is true, why are we using it all the time ...
HCSthe2nd's user avatar
  • 327
8 votes
3 answers
820 views

Why can't we change the spin angular momentum of electrons with an external optical field?

I have read this paper many times: Coupled Spin and Valley Physics in Monolayers of MoS2 and Other Group-VI Dichalcogenides. Interestingly, this paper is also discussed many times in this community, ...
Jack's user avatar
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10 votes
1 answer
127 views

How do I get exact percentage of spin-polarization in Quantum ESPRESSO?

Cross-posted on ResearchGate I am investigating a near half-metallic / high-spin polarization material. I ran an SCF calculation with nspin = 2, with some starting ...
MARUF007's user avatar
  • 161
4 votes
1 answer
514 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
  • 4,448
7 votes
1 answer
3k views

How to choose starting magnetization while doing spin polarised calculation in Quantum ESPRESSO?

I am trying to run spin polarised DFT calculation in Quantum ESPRESSO on system Co2MnSi. I kept starting magnetization for all these three species as, ...
UJM's user avatar
  • 2,561
10 votes
2 answers
545 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