Modeling the actinides with disordered local moments

TL;DR

This paper introduces a parameter-free first-principles disordered local moment approach within LSDA+CPA to accurately model actinides, especially δ-Pu, comparing results with experimental data and discussing its relation to other methods.

Contribution

It presents a novel DLM-based modeling framework for actinides that accurately predicts structural properties without adjustable parameters.

Findings

Accurately predicts bond lengths and bulk modulus of actinides.

Provides a density of states for δ-Pu consistent with photo-electron spectroscopy.

Discusses the relation between DLM, DMFT, and magnetic models.

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 $\delta$-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.