Electronic structure and magnetic state of transuranium metals under pressure

Abstract

Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). Magnetic state of the actinide ions was analyzed in both LS and jj coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the jj coupling scheme, Np and Cm can be described appropriately neither in {m-sigma}, nor in {jmj} basis, due to intermediate coupling scheme realizing in these metals that requires some finer treatment. The LDA+U+SO results for the considered transuranium metals reveal bands broadening and gradual 5f electron delocalization under pressure.

5 pages, 5 figures

References in corpus (11)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Nature of the 5f states in actinide metals
• What is the valence of a correlated solid? The double life of delta-plutonium
• Absence of magnetic moments in plutonium
• Magnetic state of plutonium ion in metallic Pu and its compounds
• Coulomb-U and magnetic moment collapse in $\delta$-Pu
• Many-Body Electronic Structure of Americium metal
• Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy
• Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis
• Does hybrid density functional theory predict a non-magnetic ground state for delta-Plutonium?
• Exchange energy dominated by large orbital spin-currents in $\delta$-Pu