All-electron Investigation of the Electronic Structure of Sulfide Actinides XS (X=Th, Pu)

Abstract

We investigate the electronic structure of NaCl-type sulfide actinides XS (X=Th, Pu) using the Tight Binding linearized muffin-tin orbital method in the methodology of the atomic sphere approximation at LSDA and GGS approximations under the density functionals theory (DFT). The optimal geometry of compounds was obtained first, and their band structures and total and partial densities of states and bulk modules were obtained too in the ferromagnetic state.