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Volumn 82, Issue 4, 2010, Pages

First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3 /BaO superlattices

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EID: 77956711843     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.045426     Document Type: Article
Times cited : (32)

References (41)
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  • 34
    • 77956691972 scopus 로고    scopus 로고
    • 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.
    • 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.
  • 38
    • 77956704663 scopus 로고    scopus 로고
    • We checked that taking into account the relaxation of c with respect to the polarization does not affect the model predictions.
    • 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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