Kondo--lattice-like effects of hydrogen in transition metals

Details Kondo--lattice-like effects of hydrogen in transition metals Kondo--lattice-like effects of hydrogen in transition metals

1997-04-09

arxiv.org/abs/cond-mat/9704077v1

Physics

Condensed Matter

Strongly Correlated Electrons

Revtex file, 6 PRB pages with 8 included eps figures, hardcopies of figures (or the entire manuscript) may be obtained by e-ma

Scientific paper

10.1103/PhysRevB.56.10115

We discuss the possibility of a Kondo like effect associated with H in metals resulting from the strong dependence of the H1s orbital radius on the occupation number. We demonstrate that such a strong breathing property of the orbital radius, which translates directly into a strong occupation dependent hopping, results in the formation of local singlet-like bound states involving one electron on H and one on the surrounding metal orbitals. We also show that already at a mean field level an occupation dependent hopping integral leads to a substantial potential energy correction on hydrogen, and that the failure of LDA to incorporate this correction is probably responsible for the incorrect prediction of a metallic ground state for the YH3 switchable mirror compounds.

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