Questions tagged [spin]

For questions about "spin angular momentum", spin states, and anything else having to do with spin.

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5
votes
2answers
116 views

How to find out the multiplicities of molecules containing d and f block species?

I know that the U atom has four unpaired electrons. Therefore it has a total spin S of 2. This means its multiplicity is 2S+1 = 5. Now consider a complicated molecule such as $UF_6$. In theory all I ...
6
votes
0answers
28 views

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

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 ...
7
votes
0answers
36 views

Can crystal field splitting energy or spin-splitting energy be detected in a density-of-states plot? How?

What are the signs (if any) in DOS plots that tell us whether we have a big or small crystal-field splitting energy, or spin-splitting energy? I am asking in the context of this paper which discusses ...
9
votes
2answers
174 views

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
8
votes
1answer
90 views

Can I have a bond formed for only one spin?

I'm making a topological analysis of a nanotube interacting with some metals. The steps for the calculations were: Optimizing the geometry (I am using SIESTA code). Obtain the electronic density for ...
4
votes
1answer
123 views

How to interpret spin density isosurface figures?

The figure below shows the spin density isosurfaces of 3x3x1 ScS2 monolayer supercell doped with Mn atoms. This figure was generated using VASPKIT and ...
8
votes
3answers
504 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, ...
11
votes
1answer
434 views

How to understand the spin of exciton?

In very recent years, exciton physics has been intensively explored as the emergence of 2D materials. Exciton is a bound electron-hole pair and is bosonic, namely hosting an integer spin. My first ...
4
votes
1answer
55 views

How to predict spin liquid materials with DFT?

In condensed matter physics, a quantum spin liquid is a phase of matter that can be formed by interacting quantum spins in certain magnetic materials. The novel concept has been realized in many ...
10
votes
2answers
93 views

Spin considerations for the bandgap and optical excitations

What are the consequences for the bandgap if the conduction band edge and valence band edge are contributed by different spins? Are there any driving forces that prevent an excitation from spin up to ...
13
votes
2answers
655 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 ...
11
votes
2answers
822 views

When should spin polarized calculations be done?

Should the presence of a d block element in the unit cell mandate the need for performing spin-polarized calculations? I wanted to find out the DOS, PDOS, and the band structure. I'm new to DFT and I'...
10
votes
1answer
194 views

How to automatically plot atomic structures with magnetic moments?

I work with magnetic materials and I haven't found a way to automatically plot structures with their corresponding magnetic moments. For this specific project I am using VASP. I am trying to plot ...
14
votes
2answers
112 views

Spin State of Transition Metal complex

What are the best possible methods and available software to compute the spin-state energetics of transition metal complexes?