First principles study of the electronic and magnetic structures of U2Ni2SnH2

Samir F. Matar (1) , Adel F. Al Alam (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

The electronic and magnetic properties and the chemical bonding in recently evidenced U2Ni2SnH2 are self-consistently calculated within the local spin density-functional (LSDF) theory using the scalar-relativistic augmented spherical wave (ASW) method. Trends of the magnetism are discussed in terms of the changes brought by hydrogen within the pure U2Ni2Sn alloy system from both the volume expansion simulating negative pressure and the bonding between H and lattice constituents U, Ni and Sn pointing to a larger Ni–H bonding versus U–H. The ground state is found to be antiferromagnetic in agreement with experiment. Considering the relativistic effects of spin–orbit coupling an ordered magnetic moment, mU=1 μB is calculated for U(5f), close to the experimental magnitude of mU=0.83 μB.

Mots clés: Electronic; Magnetic structures; Inorganic compounds

Domaines: Matériaux

Samir F. Matar, Adel F. Al Alam. First principles study of the electronic and magnetic structures of U2Ni2SnH2. New Journal of Physics, 2008, 10 (8), 083013 (11 p.). ⟨10.1088/1367-2630/10/8/083013⟩. ⟨hal-00319594⟩