A hybrid Hartree–Fock density functional theory study ofLixNi1−xO

Abstract

Hybrid spin unrestricted Hartree–Fock density functional theory (UHF-DFT) calculations ofLixNi1−xO indicate that within the range of exact exchange for which the electronic structures of theassociated point defects, , and are insulating, is a largely inert defect with negligible effect on the electronic, magnetic and excitonicproperties of the NiO host lattice. Over this range of exact exchange the free hole,, is essentially d8L in nature, or O− in chemical terms, with strong spatial and spin polaronic character. The differences in theelectronic properties of the free, , and bound, , hole, notably the d8L–d9 gap, are minimal so that their separate identification would seem to be unlikely.