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First principles study of the electronic and magnetic structures of U2Ni2SnH2

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Published 14 August 2008 Published under licence by IOP Publishing Ltd
, , Citation S F Matar and A F Al Alam 2008 New J. Phys. 10 083013 DOI 10.1088/1367-2630/10/8/083013

1367-2630/10/8/083013

Abstract

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.

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10.1088/1367-2630/10/8/083013