Recent investigations of the electronic structure of hydrides of intermetallic compounds

Abstract

Using ab initio methods, we have investigated the electronic properties of metal hydrides of two technologically important titanium alloys TiNiH and Ti3AlH. As well as its interest as a shape memory alloy, TiNi is also studied as a potential electrode material for batteries while titanium alumides are important high temperature materials. The energy bands and partial wave contributions of the density of states at the different atomic sites are analysed. The modification of the electronic properties at the Fermi energy on hydrogen absorption and the nature of the metal-hydrogen bonding are discussed.