Electronic structures of LaNiIn and LaNiInHx (x=13,23, 1 and 43)

First-principle studies of the electronic structure of LaNiInHx for x=0,13,23, 1 and 43 are performed using the spin-polarized tight binding linear muffin-tin orbital (TBLMTO) method. These compounds crystallize in the ZrNiAl-type crystal structure. For LaNiIn, a gap occurs (between − 5.0 and 4.2 eV), below which the s-states of In and Ni atoms are present. In the energy range from − 4.2 eV to EF, there is a large number of electronic states with mainly La 5d, Ni 3d and In 5p character. The doped hydrogen atoms change the electronic structure. Low concentration of hydrogen (x≤23) gives the additional H 1s band in the lower part of the valence band in the − 4.0 and − 6.0 eV region which destroys the energy gap. With increasing hydrogen content for x=1, 43 the H 1s band broadens (− 1.5 to − 8 eV). The calculations of the density of states at the Fermi level show that the studied materials have metallic character.