YNi and its hydrides : phase stabilities, electronic structures and chemical bonding properties from first principles
Résumé
Within density functional theory, establishing the equations of states of previous termYNinext term in two different controversial previous termstructuresnext term in the literature, leads to determine the orthorhombic FeB-type as the ground state one with small energy difference. For YNiH3 and YNiH4 previous termhydridesnext term crystallizing in the orthorhombic CrB-type previous termstructurenext term the geometry optimization and the ab initio determination of the H atomic positions show that the previous termstabilitynext term of hydrogen decreases from the tri- to the tetra- previous termhydride.next term New states brought by hydrogen within the valence band lead to its broadening and to enhanced localization of metal density of states. The previous termchemical bondingnext term analysis shows a preferential Ni–H previous termbondingnext term versus Y–H.