MLFT approach with p-d hybridization for ab initio simulations of the pre-edge XANES
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DOI: 10.1016/j.radphyschem.2018.12.025
Abstract: Abstract Ab initio simulations of the pre-edge XAS spectra and other related resonance spectroscopies require taking into account 3d-4p hybridization on the 3d metal site. While the hybridization Hamiltonian could be parameterized on the basis… read more here.
Keywords: initio simulations; simulations pre; hybridization; pre edge ... See more keywords