Electronic structure and magnetic properties of PuMGa5 compounds within the LDA + U + SO method

Abstract

The electronic structure and magnetic properties of PuMGa5 compounds (M = Co, Fe, Ni, Rh, Ir) have been calculated within the LDA + U + SO method taking into account the strong electron-electron correlations and the spin-orbit coupling in the 5f shell of the actinide metal. The features of the electronic structure, coupling type, electron configuration, and magnetic state of the plutonium ion have been considered depending on the type of transition metal in PuMGa5. The estimates of the effective magnetic moment of the plutonium ion agree well with the known experimental values. It has been shown that the occupancy of d states of the transition metal correlates with the appearance of superconductivity in the compounds of this class, providing the optimum doping regime in the electronic subsystem. © 2012 Pleiades Publishing, Ltd.