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

Abstract

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.

arXiv commentRevtex file, 6 PRB pages with 8 included eps figures, hardcopies of figures (or the entire manuscript) may be obtained by e-mail request to [email protected]

References in corpus (1)

• Electronic Structure of Lanthanum Hydrides with Switchable Optical Properties

Cited by in corpus (6)

• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Crossing-Line-Node Semimetals: General Theory and Application to Rare-Earth Trihydrides
• Electronic Structure of the YH3 Phase from Angle-Resolved Photoemission Spectroscopy
• The Electron Glass in a Switchable Mirror: Relaxation, Aging and Universality
• Emergence of massless Dirac quasiparticles in correlated hydrogenated graphene with broken sublattice symmetry
• Metal-insulator transition in YHx: scaling of the sub-THz conductivity