A study of the electronic, magnetic, structural and dynamic properties of low-dimensional NiO on MgO(100) surfaces

摘要

Recent developments in the growth of ultra-thin epitaxial layers of oxides and the fabrication of a diversity of nanostructures has led to current interest in, and much speculation about, the properties of low dimensional systems. In this paper we report recent calculations for low dimensional NiO on MgO(100) surfaces both from first principles electronic structure calculations and free energy calculations based on surface lattice dynamics. The results include surface structures and dynamics at a range of temperatures and electronic structures of ground, excited, ionised, d -> d and charge-transfer excitonic states in different spin alignments.