The electronic structure of the Laves phase intermetallics LnM 2 (Ln=Y, La–Lu, M=Mg, Al) and the LaMg 2H 7 and CeMg 2H 7 hydrides

Abstract

We present our results of the electronic structure of rare earth–non-magnetic metal intermetallic Laves phase compounds LnM 2 (Ln=Y, La–Lu, M=Mg, Al) along with the recently discovered LaMg 2H 7 and CeMg 2H 7 hydrides. By means of the full potential linear augmented plane wave method within the generalized gradient approximation for the exchange and correlation energy, we determined ab initio the energy bands and density of electronic states for these compounds. We investigated the trends in the electronic structure and chemical bonding characteristics of both series of intermetallic compounds and closely related hydrides.