Structural and electronic properties of the ternary intermetallic hydride TiFeH from ab-initio calculations

Abstract

The stability and electronic structure of orthorhombic hydride TiFeH were investigated using the first principles “fullpotential linearized augmented planewave method” based on density functional theory calculations. We have investigated the lattice parameters, bulk modulus, the electronic structure and the formation energy of the ternary TiFeH hydride in its ground state. The Fermi level of TiFeH hydride falls slightly below that of TiFe. Total and partial DOS analysis reveals that the TiFeH hydride has a metallic character and the hybridization between iron 3d and hydrogen 1s states appear to be the strongest. The electron density shows that a relatively high electron density extends from the hydrogen atom site to the iron atom site, but not to the titanium atom site which is a very important characteristic in hydrogen storage applications. Its formation energy differs from that in literature