https://egfr-signal.com/the-pa....rticular-jobs-of-mic
Making use of plane-wave density practical theory as starting point, we build a multiplet Hamiltonian making use of maximally localized Wannier features. The Hamiltonian contains spin-orbit and electron-electron communications needed seriously to obtain the relevant spin dynamics. The resulting paid off Hamiltonian is resolved by exact diagonalization. We contrast three prototypical instances of 3d transition metals Mn (total spin S = 5/2), Fe (S = 2), and Co (S = 3/2) on MgO with experimental
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