Modeling the actinides with disordered local moments
Anders M. N. Niklasson, John M. Wills, Mikhail I. Katsnelson, Igor A. Abrikosov, Olle Eriksson, Borje Johansson
Abstract
A first-principles disordered local moment (DLM) picture within the local-spin-density and coherent potential approximations (LSDA+CPA) of the actinides is presented. The parameter free theory gives an accurate description of bond lengths and bulk modulus. The case of δ-Pu is studied in particular and the calculated density of states is compared to data from photo-electron spectroscopy. The relation between the DLM description, the dynamical mean field approach and spin-polarized magnetically ordered modeling is discussed.
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