Chemical bonding and magnetism in the germanides HT-UCo2Ge2, UGe3 and U3Co4Ge7 from local spin density functional calculations

Abstract

The electronic and magnetic structures of HT-UCo 2 Ge 2 ( high temperature form), UGe 3 and of the new intermetallic system U 3 Co 4 Ge 7 are self-consistently calculated within the local spin density functional theory using the augmented spherical wave (ASW) method. The influence of hybridisation on the chemical bonding and magnetic behaviour is discussed from the densities of states (DOS) as well as from the crystal orbital overlap population (COOP ) which was recently combined with the ASW method. From this we address the modifications of both chemical bonding characteristics and of magnetic polarisations of uranium and cobalt in HT-UCo 2 Ge 2 and UGe 3 , these two compounds being considered as the building blocks of U 3 Co 4 Ge 7 .when we move from the building blocks HT-UCo 2 Ge 2 and

Band Magnetism in A2T2Sn (A=Ce, U; T=Ni, Pd) from Local Spin Density Functional Calculations

“…All of our investigations (5,6) are based on ab initio electronic structure calculations derived from spin polarized density functional theory (DFT) in its local spin density approximation (LSDA). In particular, we have applied the augmented spherical wave method (ASW) (7) in a scalar relativistic implementation (8) including spin}orbit coupling.…”