Timeline for d orbitals PDOS analysis
Current License: CC BY-SA 4.0
6 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Apr 28, 2024 at 16:23 | history | edited | Andrey Poletayev | CC BY-SA 4.0 | added a link to a figure |
| Apr 28, 2024 at 16:15 | history | edited | Andrey Poletayev | CC BY-SA 4.0 | more detail and examples regarding ligand field theory |
| Apr 26, 2024 at 20:20 | history | edited | Andrey Poletayev | CC BY-SA 4.0 | added precise statement in the question which is being answered here |
| Apr 26, 2024 at 20:00 | comment | added | Andrey Poletayev | @Kratos1611 I'm not sure I understand what you think will happen if the orbitals and tilting are appropriately aligned. In what way do you expect the PDOS to look differently from now? To be clear, my explanation of ligand field theory will hold true even if all orbitals are appropriately aligned. In other words, no matter which way the orbitals are pointing, you will still have bonding and antibonding contributions for, e.g., $d_{z^2}$. You will not make that orbital reappear exclusively below or exclusively above the Fermi level. | |
| Apr 26, 2024 at 19:54 | comment | added | Kratos1611 | Yes I understand, those states above Fermi level are antibonding states, but that peak is high and and moraless all $d$ orbitals are overlapping at particular energy point due to my tilted octahedrals, that's why projections are not correct. I think if my projections were correct we shouldn't get that much peak above Fermi energy ( obviously non-zero contributions must be there). | |
| Apr 26, 2024 at 17:07 | history | answered | Andrey Poletayev | CC BY-SA 4.0 |