Magnetic ground state of UCu 2X 2 (X=Si, Ge) from first principles

Abstract

The electronic and magnetic structures of UCu 2X 2 germanide and silicide are revisited in view of existing controversy from experimental findings. From self-consistent calculations carried out within the local spin density functional theory using the augmented spherical wave method, the ground state is found to be ferromagnetic within simple and super cell setups. An analysis of the density of states and the chemical bonding shows the dominant role of Cu 2Ge 2-nearly planar like entities within the crystal lattice.