American Physical Society, Physical review B, 24(88)
DOI: 10.1103/physrevb.88.241407
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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.