Electronic Structure and Magnetic State of Transuranium Metals under Pressure

Abstract

The electronic structures of bcc Np, fcc Pu, Am, and Cm pure metals under pressure have been investigated employing the LDA + U method with spin-orbit coupling (LDA + U + SO). The magnetic state of the actinide ions was analyzed in both LS and j j coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the j j coupling scheme, Np and Cm can be described appropriately neither in a {mσ}, nor in a { jm j } basis, due to intermediate coupling scheme realization in these metals that requires some finer treatment. The LDA + U + SO results for the considered transuranium metals reveal band broadening and gradual 5f electron delocalization under pressure. © 2010 IOP Publishing Ltd.