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Matter Modeling

Questions tagged [spin-polarization]

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Questions about spin polarization.

22 questions
Newest Active Bountied Unanswered
2 votes
0 answers
43 views

This question is about finding the band gap in a collinear spin polarized quantum espresso calculation of a semiconductor: Do I need to inspect each spin channel in the DOS plot and select the lowest ...
app's user avatar
  • 61
4 votes
0 answers
43 views

In a (collinear) spin-polarized calculation we have 2 Fermi energies, one for each spin channel. In plotting the electronic density of states (DOS), should we shift each DOS to its corresponding Fermi ...
app's user avatar
  • 61
2 votes
0 answers
40 views

I am currently working with a two-dimensional Ruddlesden-Popper perovskite and aim to perform spin transport calculations using Au and Ni as the electrodes. In an effort to reduce interfacial strain, ...
GP_QM's user avatar
  • 133
2 votes
0 answers
137 views

I am currently trying to perform a constrained calculation in VASP where I excite an electron from one state to another. To achieve this, I am using the FERDO and FERWE tags as per the guidelines. ...
Fizyki's user avatar
  • 21
7 votes
0 answers
79 views

I have been trying to construct the spin-density plot of an α-alumina supercell. Being a diamagnetic material, I would not expect to see any spins in this structure. However, when running a spin-...
ansonthms's user avatar
  • 1,033
1 vote
0 answers
51 views

ROKS methodology should allow for the calculation of spin-polarized states by dividing the problem in two, one with paired electrons to form doubly occupied orbitals (thus having opposite spins) and ...
Laura's user avatar
  • 1,643
3 votes
1 answer
172 views

When dealing with quantum chemistry, many times a problem that one has to deal with it spin contamination. In many cases, ROKS is used instead of UDFT to avoid this problem. Theoretically, when ...
Laura's user avatar
  • 1,643
2 votes
0 answers
114 views

I'm working with Quantum ESPRESSO and currently trying to plot the spin texture from my Bands.x calculation. The output file provides the spin projections for each k-point, but I’m unsure how to ...
Md Aktar's user avatar
  • 21
2 votes
0 answers
49 views

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
  • 183
5 votes
0 answers
399 views

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
  • 161
7 votes
1 answer
533 views

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
  • 2,287
4 votes
2 answers
935 views

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
  • 83
9 votes
2 answers
2k views

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
  • 1,691
9 votes
1 answer
727 views

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
  • 1,691
8 votes
1 answer
1k views

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
  • 2,751

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