The ab initio ground state properties and magnetic structure of plutonium

Using the fully relativistic, full potential, spin-polarized, linearized augmented-plane-wave (RSPFLAPW) method, the energy differences, the electronic structure and magnetic moments of alpha- and delta-plutonium with different alignments of the atomic magnetic moments have been calculated. We have found in our calculations that both alpha-Pu and delta-Pu structures have an antiferromagnetic order at their experimental equilibrium volumes. Similar results have also been obtained by other researchers for delta-Pu. An important conclusion from the present work is that taking the spin polarization into account improves the calculated density of states for alpha-Pu. This fact may be considered as an argument for the importance of magnetic interactions in the low temperature phase of plutonium.