1995/05/18 by K. M. Rabe, Umesh V. Waghmare, U. V. Waghmare
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #High-pressure geophysics and materials #Solid-state spectroscopy and crystallography #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1016/0022-3697(96)00004-2
14 pages, harvmac, 4 uuencoded figures
arxiv created 1995/05/18 · openalex publication_date 1996/10/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of ``lattice Wannier functions.'' Preliminary results of Monte Carlo simulations for this system show a first-order cubic-tetragonal transition at 660 K. The involvement of the Pb atom in the lattice instability and the coupling of local distortions to strain are found to be particularly important in producing the behavior characteristic of the PbTiO3 transition. A tentative explanation for the presence of local distortions experimentally observed above Tc is suggested. Further applications of this method to a variety of systems and structures are proposed for first-principles study of finite-temperature structural properties in individual materials.