Band structure and chemical bonding in the hydrogen solid solution of Ti3P

Band structure calculations have been made for the Ti3P-H solid solution system using the LMTO-ASA method. Hydrogen was placed in eight different tetrahedral sites in the Ti3P structure and the differences in stability and chemical bonding for the sites were deduced from calculated total energies and electronic densities of states. A major factor influencing the stabilities of the tetrahedral sites are the Ti-H distances: hydrogen prefer those tetrahedral sites surrounded by a metal atoms at shorter distances, i.e. those sites surrounded by metal atoms with stronger metal-metal bonds.