Electronic structure of early transition metal dihydrides and hypothetical ScH 3, TiH 3 and VH 3 compounds

Abstract

We present the self-consistent linear augmented plane wave calculations of the electronic energy band structure of cubic MH 2 dihydrides (M = Sc, Ti, V, Y, Zr Nb). The validity of the rigid band model and the trends of formation of the electronic structure of the early transition metal dihydrides are discussed. To study the effect of the hydrogen atoms in the octahedral positions on the electronic structure, we have also calculated the energy band structure of fictitious MH 3 trihydrides (M = Sc, Ti, V). The possibility of hydrogen atoms occurring in the octahedral interstitials is discussed.