Eur. Phys. J. B 25, 139-146 (2002)
https://doi.org/10.1140/epjb/e20020016

Electronic structure of Pu monochalcogenides and monopnictides

¹ Institute of Physics and Astronomy, University of Aarhus, 8000 Aarhus C, Denmark
² Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK

Corresponding author: ^a lpetit@ifa.au.dk

Received: 10 August 2001
Published online: 15 January 2002

Abstract

The electronic and magnetic properties of Pu monopnictides and monochalcogenides, PuX (, P, As, Sb, Bi, O, S, Se, Te, Po), are studied using the self-interaction-corrected local spin-density approximation. This approach allows for an integer number of f-states to be localized, while the remaining f-electron degrees of freedom are available for band formation. By varying the relative proportions of localized and delocalized f-states, the energetically most favourable (groundstate) configuration can be established. We show that the experimental data can be interpreted in terms of the coexistence of both localized and delocalized f-states.