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Abstract: Density functional theory applied to a simple ionic material, MgO, is used asa model system to clarify several aspects of electronic driven mechanism tocompensate for the diverging electrostatic potential in the polar structures.We demonstrate that in the stoichiometric free standing films, the electronicreconstruction is limited by the band gap. This produces a residual electricfield in the bulk of the sample which is extremely sensitive to tiny deviationsin electron transfer between two surfaces of the slab. In heterostructures, theband gap is replaced by a new effective energy scale set by the band alignmentof its component. This changes the reconstruction pathways so that theelectronic mechanism can benefit from the smallest energy scale possible.



Author: X. Gu, I.S. Elfimov, G.A. Sawatzky

Source: https://arxiv.org/







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