Questions tagged [crystal-field]

For questions referring to the degeneracies of electron orbital states, usually d or f orbitals, due to a static electric field produced by a surrounding charge distribution (anion neighbors).

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What are Crystal Electric Field Parameters?

What does the following notation mean? $$A_{20}\left<r^2\right> = -100 \mathrm{K}$$ Where $A_{20}$ is termed a Crystal Electric Field Parameter. I often see this notation when reading papers on ...
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5 votes
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DOS projection in alternate axis for eg and t2g contributions

I am studying doping in 0D and 2D perovskites which present tilted octahedra. It is important for me to analyze the contributions in the PDOS in terms of $e_g$ and $t_{2g}$ levels for d orbital in the ...
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11 votes
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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 already asked and got an answer to: What do we mean by ...
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12 votes
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What do we mean by spin-splitting energy?

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

How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?

This question is coming from this paper, which investigated the spontaneous spin and valley polarizations of monolayer LaBr2. The geometric information of monolayer LaBr2 is displayed as following (Br:...
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17 votes
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Best partial atomic charges estimate for crystal field purposes?

The estimates for partial atomic charges start with the very simple Mulliken analysis, which we all study in class, but which is known to be very limited. Beyond this, there is a range of ...
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