The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites

Résumé

.The spin density maps of the KMF 3 (M from Mn to Cu) family have been produced illustrating which d-orbital is singly or doubly occupied from their shape.We use an all electron Gaussian type basis set, and the Hartree-Fock or hybrid functional.
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hal-03763000 , version 1 (29-08-2022)

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Fabien Pascale, Klaus Doll, Alexander Platonenko, Michel Rérat, Roberto Dovesi. The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites. Physical Chemistry Chemical Physics, 2022, 24 (21), pp.12950-12960. ⟨10.1039/D2CP01176J⟩. ⟨hal-03763000⟩
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