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arxiv: cond-mat/9704077 · v1 · submitted 1997-04-09 · ❄️ cond-mat.str-el

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

classification ❄️ cond-mat.str-el
keywords occupationstrongcorrectiondependenthoppinghydrogenmetalsorbital
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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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