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Biaxial strain in coherent epitaxial thin films can have a pronounced effecton the point defect profile in the film material. Detailed fundamentalknowledge of the interaction of strain with point defects is crucial inunderstanding the stoichiometry and resulting properties of strained thinfilms. Here we investigate the effect of biaxial strain on the formation energyof cation and anion vacancies using MnO as a model system. Our densityfunctional theory calculations show that, as expected from local volumearguments, compressive strain favours the formation of cation vacancies.Interestingly, we find that small compressive and tensile strains lead toordering of the resulting holes along the in-plane and normal directionrespectively, which should manifest in different anisotropic properties in thetwo strain states.

Effect of epitaxial strain on cation and anion vacancy formation in MnO