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 get the crystal/ligand field splitting of d orbital of Fe complex using Quantum Espresso
So I am working with Quantum Espresso (6.5) and we have built a few square planar Fe complexes (to be specific $\ce{Fe(NH_2)_2(OH)_2}$ cis and trans), and we ran scf (self consistent calculation) and ...
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How to get band structure of isolated Fe atom in Quantum ESPRESSO?
So I used quantum espresso to do bands calculation of an isolated Fe atom in a cell of 20 x 20 x 20 angstroms. I was expecting to see the 5 degenerate d orbitals but I didn't really get a proper ...
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Can CrystalFp library be used to compare structures with different number of atoms? [duplicate]
Can I use CrystalFp library to analyze different structures (e.g. of Ca2Si04) that don't have the same number of atoms?
I want to compare e.g. structure_1 with composition [2,1,4] and structure_2 with ...
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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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DOS projection in alternate axis for eg and t2g contributions [closed]
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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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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What do we mean by spin-splitting energy?
What is the meaning of spin-splitting energy as described here?
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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:...
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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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