Density functional theory calculations-considering the spatial and electronic disturbance induced by the favourable nickel vacancy-reveal a nanoscale distortion comparable to STM and TEM observations. X-ray photoelectron spectroscopy and electron energy-loss spectroscopy indicate the crystal is Ni deficient. A comprehensive transmission electron microscopy (TEM) study reveals inhomogeneities ranging from domains of varying size, misorientation of domains, variation of the lattice constant and bending of lattice planes. In turn, these domains are visualised by atomic force and scanning tunneling microscopy (STM), respectively. X-ray and low-energy electron diffraction reveal domains on the submicron- and nanometer-scales, respectively. A range of inhomogeneities are observed by diffraction and microscopy techniques. Investigating the correlation between point defects and domain structure can provide a deeper understanding of their formation and structure, which potentially allows one to tailor domain structure and the dynamics of the aforementioned applications. The properties and structure of domains dictate the dynamics of resistive switching, water splitting and gas sensing, to name but a few. In this work we present a comprehensive study of the domain structure of a nickel oxide single crystal grown by floating zone melting and suggest a correlation between point defects and the observed domain structure.
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