Metal–nonmetal transition in lanthanum hydrides

Abstract

The dependence of the band structure of lanthanum hybrides on hydrogen concentration is investigated by considering an approximate model Hamiltonian that takes into account the hybridization of the d and hydrogen-derived s bands. A Green's function technique is used to obtain the hybrid bands in the Hartree–Fock approximation. The model is used to discuss the role of H concentration and the s–d interaction on the observed metal–semiconductor phase transition in LaHx.