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.