2
$\begingroup$

We know every band in the band structure of solids is the result of overlaps of an orbital type. My question is that when there is not any overlap between a type of orbitals(which may be the lowerest energy subshells such as 1s), how the eigenstates corresponding to these orbitals appear in band structure? I don't know there is any real example of this situation. I just want to know what will be the result if we apply this assumption to for example DFT-based simulators.

$\endgroup$
2
$\begingroup$

If orbitals are not interacting then the energy band will look like a line in the band structure, as exemplified by the following diagram: enter image description here

I was not able to find any journal published examples, but this tutorial on electronic-structure calculations with a DFT solver shows how for the non-interacting low free energy electrons of silver, bands look like straight lines:

enter image description here

$\endgroup$
0
$\begingroup$

If there is no hamiltonian matrix element between such orbitals then the bandwidth vanishes.

$\endgroup$
  • $\begingroup$ So, these states don't appear in the output. Is there any real example of it? $\endgroup$ – ali kefayati Oct 14 '18 at 19:30
  • $\begingroup$ These bands should appear as a single line in the band structure. $\endgroup$ – my2cts Oct 14 '18 at 20:58
  • $\begingroup$ So, the related band is a vertical line. Is it true? $\endgroup$ – ali kefayati Oct 14 '18 at 21:02
  • $\begingroup$ It is independent of momentum. If momentum is on your y-axis then yes. $\endgroup$ – my2cts Oct 14 '18 at 21:05

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.