10

Yes, broken symmetry solutions do break time-reversal symmetry, and that's one of the reasons why they are unphysical when the total magnetic moment of the system is 0 (although they are physical when the total magnetic moment is not 0, due to spin polarization). The reason is that, suppose you have a spin polarized $M_S=0$ state, then if you flip the spin ...


9

This has already been asked in several forms in Physics Stack Exchange. Within the semi-classical 'electric dipole' approximation, only the electric field of light interacts with the electron. The effect of magnetic field is usually very weak except for a few cases like highly concentrated pulses etc. Magnetic field can flip spins, in a process called 'spin-...


7

I'll try to be as basic as I can in regard to explaining the stuff youve posted. From what I read online, spin-orbit coupling is how the angular momentum of an electron w.r.t. the nucleus interacts with its spin. Yes, and there are two types interactions Russell Saunders coupling(LS coupling) and the j-j coupling. The electron has an orbital angular ...


6

The Kohn-Sham wavefunction is the wavefunction of a hypothetical system where: (1) there is no interaction between the electrons, (2) the electrons are subject to a repulsive potential (the Hartree-exchange-correlation potential) in addition to the nuclear attraction potential, and (3) the effect of (2) effectively counterbalances the effect of (1), in the ...


6

well, you certainly can change the spin of an electron through acting on its orbital motion with the electric field. It is called "spin-orbit coupling" (SOC) and a lot of magneto-optical and opto-magnetic (inverse) effects completely rely on it. You might want to look at papers discussing all-optical magnetization switching with circularly ...


5

I think the claim assumes linear polarization of the light which has zero angular momentum. For circularly polarized light, the spin of the electron should be flipped. (e.g. Appl. Phys. Lett. 114, 041104 (2019)) Indeed, it has a probability issue as explained by @Xivi76.


4

Is this the wrong assumption I am using for initializing starting_magnetization? If yes, What should be the right fact for choosing the initialization value? The initial magnetization is not so important. I will tell you how to generate the input file with a convenient method in which the initial magnetization will be considered automatically. I will assume ...


4

What is spin-orbit coupling (soc) and what does soc strength mean? The spin-orbital coupling (SOC) is a relativistic effect. Mathematically, it can be represented as: $$\vec{L} \cdot \vec{S}$$ in which $\vec{L}$ is orbital angular momentum and $\vec{S}$ is spin angular momentum. How to identify the strength of SOC? Taking the Hamiltonian without the ...


3

The estimate of the net electronic spin polarization is calculated using the up and down DOS values at the Fermi level using the following expression: $$\mathrm{Spin \ polarization}= \frac{ABS(DOS_{UP}-DOS_{DOWN})}{(DOS_{UP}+DOS_{DOWN})}.\tag{1}$$ This has been taken from this post on ResearchGate.


2

If you are considering SOC, which means the noncolinear calculations are performed. I assume that the eigenstate of the Kohn-Sham equation is labeled by $|atom, k, orbital, spin \rangle$. To obtain a spin-polarized band structure, you should do a fat band analysis with the consideration of the different spin components: $\langle atom, k, orbital, spin|s_x \...


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