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American Physical Society, Physical review B, 24(88)

DOI: 10.1103/physrevb.88.241407

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Theoretical modeling of antiferrodistortive phase transition forSrTiO3ultrathin films

Journal article published in 2013 by E. Blokhin ORCID, R. A. Evarestov ORCID, D. Gryaznov, E. A. Kotomin, J. Maier
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Combining group-theoretical analysis and first-principles density functional theory calculations, we confirm theoretically the antiferrodistortive phase transition in ultrathin SrTiO3 (001) TiO2-terminated films and compare it with a similar transition in the bulk. We demonstrate phonon softening at the M point of the surface Brillouin zone and analyze the change in the calculated electronic and phonon properties upon phase transition.