ELECTRONIC-STRUCTURE OF EARLY TRANSITION-METAL DIHYDRIDES AND HYPOTHETICAL SCH3, TIH3 AND VH3 COMPOUNDS

We present the self-consistent linear augmented plane wave calculation s of the electronic energy band structure of cubic MH, dihydrides (M = Sc, Ti, V, Y, Zr Nb). The validity of the rigid band model and the tr ends of formation of the electronic structure of the early transition metal dihydrides are discussed. To study the effect of the hydrogen at oms in the octahedral positions on the electronic structure, we have a lso calculated the energy band structure of fictitious MH, trihydrides (M = Sc, Ti, V). The possibility of hydrogen atoms occurring in the o ctahedral interstitials is discussed.