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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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:...
17
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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 ...