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Matter Modeling

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  • $\begingroup$ 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). $\endgroup$ Commented Apr 26, 2024 at 19:54
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    $\begingroup$ @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. $\endgroup$ Commented Apr 26, 2024 at 20:00