Related papers: Phase diagram of Pb(Zr,Ti)O3 solid solutions from …
A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…
Method of derivation of phenomenological thermodynamic potential of solid solutions is proposed in which the interaction of the order parameters of constituents is introduced through the account of elastic strain due to misfit of the…
A previously unreported ferroelectric phase has been revealed on a highly homogeneous sample of Pb(Zr0.52Ti0.48)O3 by high-resolution synchrotron x-ray powder diffraction measurements. At ambient temperature the sample has tetragonal…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion,…
Recently a new monoclinic phase in the PbZr(1-x)TixO3 ceramic system has been reported by Noheda et al. for the composition x= 0.48. In the present work, samples with Ti contents of x= 0.47 and 0.50, which are both tetragonal below their…
Ceramic solid solutions of PbZr(1-x)TixO3 (PZT) with compositions of about x= 0.50 are well-known for their extraordinarily large piezoelectric responses. The latter are highly anisotropic, and it was recently shown that, for the…
Temperature dependent structural changes in a nearly pure monoclinic phase composition (x=0.525) of Pb(Zr_xTi_1-x)O_3 (PZT) have been investigated using Rietveld analysis of high-resolution synchrotron powder x-ray diffraction data and…
The symmetry was examined using neutron diffraction method on Pb(Zn1/3Nb2/3)O3 -9%PbTiO3 (PZN/9PT) which has a composition at the morphotropic phase boundary (MPB) between Pb(Zn1/3Nb2/3)O3 and PbTiO3. The results were compared with those of…
Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Synchrotron x-ray powder diffraction measurements have been performed on unpoled ceramic samples of (1-x)PbMg(1/3)Nb(2/3)O3-xPbTiO3 (PMN-xPT) with 30%<= x<= 39% as a function of temperature around the morphotropic phase boundary (MPB),…
(Ba,Ca)TiO$_3$ and Ba(Ti,Zr)O$_3$ solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a…
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles…
Raman spectra of PbZr1-xTixO3 ceramics with titanium concentration varying between 0.40 and 0.60 were measured at 7 K. By observing the concentration-frequency dependence of vibrational modes, we identified the boundaries among…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…
High resolution x-ray powder diffraction measurements on poled PbZr(1-x)TixO3 (PZT) ceramic samples close to the rhombohedral-tetragonal phase boundary (the so-called morphotropic phase boundary, MPB) have shown that for both rhombohedral…