Self-consistent electronic structure of lanthanum dihydride and lanthanum trihydride

Abstract

The electronic structures of lanthanum dihydride and trihydride have been evaluated self-consistently using a semirelativistic Korringa-Kohn-Rostoker method. The results indicate a charge transfer to the tetrahedral hydrogen for the dihydride, but no charge transfer to the additional octahedral hydrogen for the trihydride. The energy gap in the trihydride is found to be greatly reduced from the value obtained from non-self-consistent calculations, but otherwise the effects of self-consistency are minor. The results are discussed together with recent experimental and theoretical studies which have focused on the observed metal-semiconductor phase transition.