Questions tagged [transition-metals]

Questions relating to transition metals.

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6
votes
0answers
35 views

Band unfolding for magnetic systems

I'm trying to study the electronic structure of a 1D antiferromagnetic (in which the spin is associated with copper atoms) via spin-polarized calculations. The unit cell dimensions are provided below (...
7
votes
0answers
36 views

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 am asking in the context of this paper which discusses ...
9
votes
2answers
167 views

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
13
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2answers
229 views

Hubbard U correction for Copper

I am reviewing some information in the Materials Project and notice that they do not use DFT+U to model copper oxides. Since the methodology for fitting U is largely based on the 2006 Ceder paper, I ...
17
votes
1answer
682 views

Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?

(1) Commonly, the metal is at the active site which needs the most prediction precision. (2) Typically, there is only one (or a few) metals in a protein, which contains far more other atoms. So, the ...
13
votes
2answers
470 views

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

I know an electron can have two spin states, "spin up" and "spin down", but recently I was asked how many spin states do $\ce{Cu^+}$ and $\ce{Cu^{2+}}$ have, and why? Does anyone ...
8
votes
1answer
53 views

DFT+U Values from Reference Formation Energies

I would like to calculate some DFT+U values for a few elements (Fe, Co, Ni, Cu, Zn?) and am attempting to take the approach from the Ceder 2006 paper. Where does the Ceder paper take its experimental ...
10
votes
0answers
73 views

Converge number of layers of atoms or number of unit cells for adsorption calculations? [closed]

I'm trying to calculate the adsorption energies of various adsorbates on Fe2O3 surfaces (although, with there being many possible surfaces for Fe2O3 it is quite complex, but that's for another time...)...
18
votes
1answer
214 views

Promising functionals for transition metal chemistry

I'm looking to get your opinions on the most promising density functionals to use for thermochemistry and kinetics of transition metal complexes. However, as eloquently laid out by Tom Manz on this ...
8
votes
0answers
97 views

Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?

I am trying to determine the optical properties of bulk Aluminium and related alloys using Quantum ESPRESSO. I am using both the epsilon.x and the simple.x modules to get wavelength-dependent ...
11
votes
1answer
122 views

Predicting magnetic moment of a metal complex computationally

Recently, for entrance exams, I have been dealing with a lot of weird compounds. One of them is $\ce{K3[Mn(CN)6]}$. The objective was to predict the magnetic moment of the above complex. I predict ...
8
votes
1answer
87 views

Physical origin for higher bandgaps when going from bulk to few-layers

This is a trend that's observed in most materials that I've observed. When you go from bulk to monolayer, the bandgap of the material increases: this is true for commonly studied materials like ...
17
votes
2answers
254 views

Berry's curvature and magnetic moment in TMDCs

I am studying the transition metal dichalcogenides (TMDCs) and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry ...
12
votes
2answers
598 views

Total spin and/or multiplicity for transition metal ions?

I am trying to input various charge states of various transition metal ion species into DFT calculations. The program requires an input of multiplicity = 2*(total spin) + 1. I have an undergraduate-...
14
votes
2answers
103 views

Spin State of Transition Metal complex

What are the best possible methods and available software to compute the spin-state energetics of transition metal complexes?
15
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1answer
143 views

What are good basis sets and functionals for Ni, Cd and Pb?

I will setup a single point energy calculation using Gaussian for a system containing atoms of B-N-Ni, B-N-Pb and B-N-Cd. The system are slabs of boron-nitride [1,2] interacting with those metals. ...
14
votes
2answers
103 views

Appropriate functionals for prediction of NMR spectra of transition metal compounds

In line with this question, I'm looking for suitable functionals for transition metal compounds with organic ligands to predict NMR spectra. Also, I'd like some guidelines about how to choose ...
14
votes
1answer
56 views

Is there a way to obtain solution-phase dielectric constants?

I wish to calculate solution-phase dielectric constants (required for a Monte-Carlo model) for CoCl$_2$ and TaS$_2$ dissolved in DMF. Is it possible to estimate these constants from the solid-state ...