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

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