Electronic structure of Pu monochalcogenides and monopnictides

Abstract:

The electronic and magnetic properties of Pu monopnictides and monochalcogenides, PuX (X = N, P, As, Sb, Bi, O, S, Se, Te, Po), are studied using the ab initio>"> 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.