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16 votes

How to understand the spin of exciton?

As you mentioned in the question, excitons are indeed bound electron-hole pairs. They are often considered to be the signature of optical spectra in insulating solids. Adding onto the comment by tmph, ...
Xivi76's user avatar
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12 votes

How many spin states do Cu+ and Cu2+ have and why?

$\ce{Cu}^+$ This ion has 28 electrons. If all of them are up (i.e. aligned with the +z axis), then since each electron has a spin of magnitude 1/2, we would have a total spin of +14. If all of them ...
Nike Dattani - No Free Time's user avatar
11 votes

How many spin states do Cu+ and Cu2+ have and why?

Often when one is asked for the number of spin states, we are interested in determining the spin state of metal complexes containing these ions, rather than the lone ion itself. If you are interested ...
Tyberius's user avatar
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10 votes

Spin State of Transition Metal complex

For computing the spin-state in a metal complex there are many methods available. I'll focus in DFT as one of the most used methodologies. In a single atom cluster (sometimes described as mononuclear ...
SalvaCardona's user avatar
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10 votes

When should spin polarized calculations be done?

Unfortunately, without performing spin polarized calculations you cannot know if it will matter. Further, you must perform different magnetic configurations (AFM, FM, PM) to know which is stable. ...
Tristan Maxson's user avatar
9 votes
Accepted

When should spin polarized calculations be done?

I agree with Tristan that the fool proof method is to do a spin-polarized self consistent calculation and look at the final magnetic moment. If the final magnetic moment is non-zero you should include ...
Thomas's user avatar
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9 votes

How to automatically plot atomic structures with magnetic moments?

This took some digging, but I can supply at least a partial answer. Assuming you can copy the list of magnetic moments to a list, you could trick whatever software you are using for visualization into ...
Tristan Maxson's user avatar
9 votes
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Why can't we change the spin angular momentum of electrons with an external optical field?

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 ...
Xivi76's user avatar
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9 votes

How to understand the spin of exciton?

First I mention this very similar question on Physics SE and the related answer. Then, a couple of points which are not well addressed in the previous answer in my opinion. First of all we are here ...
Davide Sangalli's user avatar
8 votes

What do we mean by spin-splitting energy?

The word "splitting" seems to occur only in one sentence, over the course of the entire paper that you referenced: "The d-orbital spin-splitting energy is stronger than the weak ...
Nike Dattani - No Free Time's user avatar
8 votes
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How to find out the multiplicities of molecules containing d and f block species?

With metals, they can often exist as different multiplicities depending on the compound they are in and it is not always simple to predict the correct multiplicity. More often than not, determining ...
Tyberius's user avatar
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8 votes
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What are alpha and beta electrons?

Alpha and beta basically denote spin-up (+1/2 for electrons) and spin-down (-1/2 for electrons). This tells us how the spin would align if we have a magnetic field. A spin of +1/2 actually means that ...
Nike Dattani - No Free Time's user avatar
6 votes
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How to detect an "open shell" molecule?

When you're doing an electronic structure calculation, the input will include the following things: Geometry Basis set Number of electrons Spin multiplicity If the spin multiplicity is not 1 (i.e. ...
Nike Dattani - No Free Time's user avatar
6 votes
Accepted

Spin considerations for the bandgap and optical excitations

I don't think we need to talk about driving forces (this sounds esoteric) instead calculating the selection rule: $$P_T = \int \psi_1^* \mu \psi_2 d\tau$$ Here $\psi_1$ and $\psi_2$ are the ...
Camps's user avatar
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6 votes

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

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 ...
sleepy's user avatar
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5 votes

Can I have a bond formed for only one spin?

Yes, see e.g. the hydrogen molecule cation.
Susi Lehtola's user avatar
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5 votes
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How to interpret spin density isosurface figures?

How to interpret this figure below? And what is the meaning of the blue and yellow color around atoms? This figure basically tells you the probability that you can find spin-up and spin-down ...
Jack's user avatar
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5 votes

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

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, ...
Xiaoming Wang's user avatar
5 votes
Accepted

What do we mean by spin-splitting energy?

I see now how your initial questions were related, as they all fall under the scope of crystal field theory. I wrote a bit about this in a previous answer. At least in the context of molecular crystal ...
Tyberius's user avatar
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5 votes

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

To obtain the spin multiplicity of the ground electronic state of a molecule, can be extremely hard. In your question you mentioned $\ce{UF6}$ which has 7 atoms, and not all of them being of the same ...
Nike Dattani - No Free Time's user avatar
5 votes
Accepted

What is the unit of (Sz) value in the figure of spin texture?

About the Units I believe you have generated your .dat file with VASP. It is most likely that the values you are finding in the ...
Jaafar Mehrez's user avatar
5 votes

How do DFT software packages enforce spin multiplicity?

For collinear spin, where the spin quantization axis is along $z$, one has \begin{align} S_z = \frac{{N_\alpha}-{N_\beta}}{2} \end{align} Multiplicity $(2S+1)$ can then be specified given a particular ...
quantumcat's user avatar
4 votes

How to select charge and multiplicity for macro-molecules?

Unless there are transition metals (e.g. Fe, Mn, Cu, Ni) present in the active site, proteins typically have singlet state. There are several programs out there, such as propka, that can propose ...
MSwart's user avatar
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4 votes

How to select charge and multiplicity for macro-molecules?

Sometimes the protein has been studied experimentally (or thoroughly by theory), and a consensus has been made about the most common charge and multiplicity for the molecule. In most cases, I would ...
Nike Dattani - No Free Time's user avatar
4 votes
Accepted

What are the precise forms for the SU(2) and rotation matrices in VASP?

The answer you got on the VASP forum here (thank you for giving us that in your question!) said to look in spinsym.F but was not clear at all, especially due to the ...
Nike Dattani - No Free Time's user avatar
4 votes

Spin considerations for the bandgap and optical excitations

What are the consequences for a bandgap if the conduction band and valence band are on different spins? The energy band of materials when the spin is involved (magnetic/nonmagnetic) are usually ...
Jack's user avatar
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4 votes
Accepted

'The combination of multiplicity electrons is impossible' in Gaussian

"The combination of multiplicity 1 and 219 electrons is impossible." 219 is an odd number of electrons. A spin multiplicity of 1 means that there are no unpaired electrons. This means that ...
Nike Dattani - No Free Time's user avatar
4 votes

Tool for plotting spin texture

In addition to what Tyler suggested, the open source ParaView can also create such plots. The learning curve is somewhat steep, but as a 3D visualization software it's very powerful and IMHO worths ...
Neinstein's user avatar
  • 323
3 votes
Accepted

How to predict spin liquid materials with DFT?

I suspect this would be very difficult to do with DFT. A spin liquid is a very subtle magnetic state and DFT, as a method, is not usually good at describing the magnetic states of a system. Spin ...
taciteloquence's user avatar

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