Questions tagged [spin-polarization]

Questions about spin polarization.

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5
votes
0answers
21 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 ...
11
votes
1answer
338 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 }(...
10
votes
1answer
84 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 ...
8
votes
3answers
538 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, ...
10
votes
1answer
77 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 ...
4
votes
1answer
105 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 ...
6
votes
1answer
695 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, ...
10
votes
2answers
262 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 ...