Equilibrium properties of delta-Pu: LDA+<i>U</i>calculations (LDAequiv local density approximation)

Abstract

Equilibrium properties for the -phase of Pu have been calculated. Taking into account strong electron correlations in the 5f shell, we show how the equilibrium volume and the bulk modulus are improved in comparison to previous results using the local density approximation (LDA) or the generalized gradient approximation (GGA). In addition, an augmentation of the orbital moment is observed following Hund's rules, reducing the total magnetic moment. The stability of the -phase is explored and for the first time a positive value for the tetragonal shear constant is found.