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

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.Comment: 8 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_pbt

Order-Disorder Behavior in the Phase Transition of PbTiO

We have quantitatively measured the temperature dependence of the local distortions of PbTiO 3 crystals below and above the structural ferroelectric phase transition using X-ray Absorption Fine Structure (XAFS) measurements. Both Pb and Ti edges were measured, providing quantitative determinations of the displacements of the atoms within the unit cell. These distortions vary little with temperature below the transition and decrease only slightly above the transition temperature. In the paraelectric phase, the Pb and Ti distortions are about 50% and 70% of the corresponding low temperature values respectively. These results show that an essential element of order-disorder is present even in this ferroelectric crystal which displays the soft mode behavior and a dielectric constant typical of displacive ferroelectrics. The presence of the local distortions suggests that the displacements should have at least two correlation length scales, one associated with the the local distortions, the..

Applications of XAFS to Nanostructures and Materials Science

none1noI firstly will illustrate the role and the characteristics of XAFS as a probe of the local structure in materials and nano science. I will then provide a brief review of the use of the method in these fields, basing the discussion both on results which have stood the test of time and recent papers. Specifically, I will discuss dopants and defect complexes in semiconductors, bulk and heterostructure semiconductor alloys, phase transitions, highly correlated oxides, thin films and interfaces, semiconductor quantum dots and metallic clusters.mixedFederico BoscheriniFederico Boscherin