Electronic structure and magnetic susceptibility of monoclinic α-plutonium

Abstract

The electronic structure of the α-phase of plutonium has been calculated by the band methods with allowance for the spin-orbit interaction and Coulomb correlations in the complete matrix form (the LDA + U + SO method). The strong spin-orbit interaction of the 5 f electrons is manifested in the splitting of the calculated density of the 5f states, which makes a small contribution at the Fermi level on the order of the contribution from the 6d states. Using the results of the ab initio calculations, the spin and orbit contributions to the magnetic susceptibility of α-plutonium have been determined. Along with the impurity contribution, they describe well the experimental data on the susceptibility of this plutonium phase to a temperature of 300 K.