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Results tagged with density-functional-theory
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user 29756
Density functional theory (DFT) is a quantum mechanical model used to estimate the electronic structure of molecules and condensed matter. In broad terms, DFT works by treating all the electrons in the system as a single electron density, and computing physical quantities of interest as functionals of that electron density. (from Physics.SE)
2
votes
Accepted
d-orbital splittings in WS2 monolayer
One vague explanation I came up with is the following.
A prismatic arrangement of atoms (first figure) does not capture fully all symmetries of a hexagonal arrangement in a crystal lattice (which is …
- 401
30
votes
1
answer
853
views
d-orbital splittings in WS2 monolayer
The formerly degenerate $d$ orbitals of the tungsten atoms in the $\ce{WS2}$ monolayer are split into three groups: (1) $\mathrm{d}_{z^2}$, (2) $\mathrm{d}_{x^2-y^2}, \mathrm{d}_{xy}$ and (3) $\mathrm …
- 401