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.
Highlights
Computational methodologyAn all-electron computational method was used in the framework of DFT [7]–[9]
These calculations are based on the local density approximation (LDA), as parametrized according to Vosko, Wilk and Nusair [12]
The electronic and magnetic structures calculated with all-electron computations within the DFT led to the density of states (DOS) and chemical bonding properties for U2Ni2SnH2 being addressed
Summary
An all-electron computational method was used in the framework of DFT [7]–[9] These calculations are based on the local density approximation (LDA), as parametrized according to Vosko, Wilk and Nusair [12]. They were performed using the scalar-relativistic implementation of the augmented spherical wave (ASW) method (see [13, 14] and references therein). The Brillouin zone integrations were performed using the linear tetrahedron method with up to 4096 k-points within the irreducible wedge [14, 16] The efficiency of this method in treating magnetism and chemical bonding properties in transition-metal, lanthanide and actinide compounds has been well demonstrated in recent years [17]–[20]
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