Physics – Condensed Matter – Materials Science
Scientific paper
1996-03-14
Physics
Condensed Matter
Materials Science
8 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phys
Scientific paper
10.1103/PhysRevB.54.3817
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.
Garcia Alberto
Vanderbilt David
No associations
LandOfFree
First-principles study of stability and vibrational properties of tetragonal PbTiO_3 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First-principles study of stability and vibrational properties of tetragonal PbTiO_3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of stability and vibrational properties of tetragonal PbTiO_3 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-340455