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| forum:data:2023:cpes_ligand_field [2023/09/05 15:21] – Created from the form at forum:start Francesco Borgatti | forum:data:2023:cpes_ligand_field [2025/11/20 03:30] (current) – external edit 127.0.0.1 | ||
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| I kindly ask for indications on setting up core-level photoemission calculations. In the example file about 2p core-level photoemission from NiO including ligand field effects, the energy balance for the final states is reported as : | I kindly ask for indications on setting up core-level photoemission calculations. In the example file about 2p core-level photoemission from NiO including ligand field effects, the energy balance for the final states is reported as : | ||
| + | < | ||
| -- The 2p^5 L^10 d^n+1 configuration has an energy 0 | -- The 2p^5 L^10 d^n+1 configuration has an energy 0 | ||
| -- The 2p^5 L^9 d^n+2 configuration has an energy Delta + Udd - Upd | -- The 2p^5 L^9 d^n+2 configuration has an energy Delta + Udd - Upd | ||
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| -- 5 ep + 9 eL + (n+2) ed + (n+2)(n+1) Udd/2 + 5 (n+2) Upd == Delta+Udd-Upd | -- 5 ep + 9 eL + (n+2) ed + (n+2)(n+1) Udd/2 + 5 (n+2) Upd == Delta+Udd-Upd | ||
| -- 5 ep + 8 eL + (n+3) ed + (n+3)(n+2) Udd/2 + 5 (n+3) Upd == 2*Delta+3*Udd-2*Upd | -- 5 ep + 8 eL + (n+3) ed + (n+3)(n+2) Udd/2 + 5 (n+3) Upd == 2*Delta+3*Udd-2*Upd | ||
| + | </ | ||
| - | My question: is this treatment correct for cPES or, since the 2p electron is photoemitted rather than promoted in the d states as for XAS, I have to reduce the final state occupation of the d states by one electron (e.g. 2p^5 L^10 d^n, 2p^5 L^9 d^n+1, etc...)? | + | My question: is this treatment correct for cPES or, since the $2p$ electron is photoemitted rather than promoted in the $d$ states as for XAS, I have to reduce the final state occupation of the $d$ states by one electron (e.g. $2p^5 L^{10} d^n$, $2p^5 L^9 d^{n+1}$, etc...)? |
| Thanks a lot in advance. | Thanks a lot in advance. | ||
