The electronic structure and properties of Ni 1− xLi xO 1− y (0⩽ x⩽1/4, 0⩽ y⩽1/8)

Abstract

The electronic structures of NiO, Ni 0.875O, NiO 0.875, Ni 0.875Li 0.125O, Ni 0.875Li 0.125O 0.875 and Ni 0.75Li 0.25O 0.875 with a NaCl-type crystal structure have been calculated using the ab initio linear muffin-tin orbitals method in the LSDA+U approximation. The effect of vacancies in the metal and metalloid sublattices and lithium ions on parameters of the NiO electronic spectrum (the energy gap and the valence band widths, etc.) has been analyzed. It is shown that the defects like the dipole LiV O and the tripole LiV OLi impaired stability and could reduce electrical conductivity of the nickel–oxide-based phases.