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Experimentally, the lattice constants of BaO and SrTiO3 fit nearly exactly. The small epitaxial strain of 0.5% that we report, together with the underestimate of ωTO (and the related overestimate of the dielectric constant), is an artifact of the LDA but BaO remains properly described as a paraelectric so that it does not affect our main conclusions.
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Experimentally, the lattice constants of BaO and SrTiO 3 fit nearly exactly. The small epitaxial strain of 0.5% that we report, together with the underestimate of ω TO (and the related overestimate of the dielectric constant), is an artifact of the LDA but BaO remains properly described as a paraelectric so that it does not affect our main conclusions.
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We checked that taking into account the relaxation of c with respect to the polarization does not affect the model predictions.
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