Modeling the actinides with disordered local moments

Anders M. N. Niklasson; John M. Wills; Mikhail I. Katsnelson; Igor A. Abrikosov; Olle Eriksson; Börje Johansson

doi:10.1103/PhysRevB.67.235105

Modeling the actinides with disordered local moments

Anders M. N. Niklasson, John M. Wills, Mikhail I. Katsnelson, Igor A. Abrikosov, Olle Eriksson, and Börje Johansson

Phys. Rev. B 67, 235105 – Published 17 June 2003

Abstract

A first-principles disordered local moment (DLM) picture within the local-spin-density and coherent potential approximations 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 photoelectron spectroscopy. The relation between the DLM description, the dynamical mean-field approach, and spin-polarized magnetically ordered modeling is discussed.

Received 17 September 2002

DOI:https://doi.org/10.1103/PhysRevB.67.235105

Authors & Affiliations

Anders M. N. Niklasson¹, John M. Wills¹, Mikhail I. Katsnelson^2,3, Igor A. Abrikosov³, Olle Eriksson³, and Börje Johansson^3,4

¹Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
²Institute of Metal Physics, 620219 Ekaterinburg, Russia
³Department of Physics, Uppsala University, Box 530, SE-75121 Uppsala, Sweden
⁴Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden

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Vol. 67, Iss. 23 — 15 June 2003

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