A hybrid Hartree-Fock density functional theory study of LixNi1-xO

Hybrid spin unrestricted Hartree-Fock density functional theory (UHF-DFT) calculations of LixNi1-xO indicate that within the range of exact exchange for which the electronic structures of the associated point defects, Li'(Ni), h(.) and (Li'(Ni)-h(.))(x) are insulating, Li'(Ni) is a largely inert defect with negligible effect on the electronic, magnetic and excitonic properties of the NiO host lattice. Over this range of exact exchange the free hole, h(.), is essentially d(8)L in nature, or O- in chemical terms, with strong spatial and spin polaronic character. The differences in the electronic properties of the free, h(.), and bound, (Li'(Ni)-h(.))(x), hole, notably the d(8)L-d(9) gap, are minimal so that their separate identification would seem to be unlikely.