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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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t2g-eg resolved PDOS analysis

I was attempting to analyze the t2g-eg resolved PDOS for transition metal-containing systems. Here, I have taken an example where three types of transition metals are present in octahedral geometry: $...
Kratos1611's user avatar
3 votes
1 answer

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 ...
Harshdeep Chhabra's user avatar
3 votes
1 answer

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 ...
Harshdeep Chhabra's user avatar
1 vote
0 answers

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 ...
leire's user avatar
  • 183
7 votes
1 answer

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 ...
Connor's user avatar
  • 929
5 votes
0 answers

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 ...
Rogério Gouvêa's user avatar
11 votes
1 answer

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 ...
Chi Kou's user avatar
  • 5,833
11 votes
2 answers

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
Chi Kou's user avatar
  • 5,833
11 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:...
Jack's user avatar
  • 15.1k
17 votes
1 answer

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 ...
agaitaarino's user avatar
  • 1,501