Abstract
Calculations are reported for a hole associated with a lithium impurity in NiO. The method is based on Hartree-Fock molecular clusters embedded in a classical shell-model lattice, with consistent treatment of distortion and polarization. It is shown that the hole is trapped in oxygen 2p states rather than in nickel 3d states, in agreement with experimental X-ray absorption spectroscopy results. In the static lattice approximation the hole localizes on a single oxygen nearest neighbour of the lithium ion, rather than in an Oh-symmetric distribution among all such neighbours.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
