Open AccessFirst principles study of the electronic and magnetic structures of U2Ni2SnH2
Author(s) -
Samir F. Matar,
Adel F. Al Alam
Publication year - 2008
Publication title -
new journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.584
H-Index - 190
ISSN - 1367-2630
DOI - 10.1088/1367-2630/10/8/083013
Subject(s) - physics , antiferromagnetism , magnetism , magnetic moment , relativistic quantum chemistry , condensed matter physics , ground state , lattice (music) , electronic structure , scalar (mathematics) , density functional theory , atomic physics , quantum mechanics , geometry , mathematics , acoustics
International audienceThe 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