First-principles study of stability and vibrational properties of tetragonal PbTiO_3

Alberto Garcia; David Vanderbilt

doi:10.1103/physrevb.54.3817

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First-principles study of stability and vibrational properties of tetragonal PbTiO_3

Alberto Garcia·David Vanderbilt

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Abstract

A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and ultrasoft pseudopotentials with a plane-wave basis, and reproduce well the available experimental information on the modes at the Gamma point, including the LO-TO splittings. The work was motivated in part by a previously reported transition to an orthorhombic phase at low temperatures [(J. Kobayashi, Y. Uesu, and Y. Sakemi, Phys. Rev. B {\bf 28}, 3866 (1983)]. We show that a linear coupling of orthorhombic strain to one of the modes at Gamma plays a role in the discussion of the possibility of this phase transition. However, no mechanical instabilities (soft modes) are found, either at Gamma or at any of the other high-symmetry points of the BZ.

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Alberto Garcia, David Vanderbilt. 1996-03-14. First-principles study of stability and vibrational properties of tetragonal PbTiO_3. https://doi.org/10.1103/physrevb.54.3817

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