Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory

Details Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory

2009-10-17

arxiv.org/abs/0910.3340v1

Physics

Condensed Matter

Strongly Correlated Electrons

1 table, 4 figures. Chemical Physics Letters, in press (2009)

Scientific paper

The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is predicted. We show that hybrid density functional theory, which admixes a fraction of exact Hartree-Fock (HF) exchange with approximate DFT exchange, can correctly reproduce the ground state properties of Am. In particular, for a 0.40 fraction of HF exchange we obtain a non-magnetic ground state with equilibrium atomic volume, bulk modulus, 5f electron population, and the density of electronic states all in good agreement with experimental data. We argue that the exact HF exchange corrects the overestimation of the approximate DFT exchange interaction.

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