Related papers: Local Structure and Macroscopic Properties in PMN-…

Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…

The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where…

We have investigated the effect of transition metal dopants on the local structure of the prototypical 0.75 Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-0.25 PbTiO$_3$ relaxor ferroelectric. We find that these dopants give rise to very different local…

The relaxors Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PZN) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) have very similar properties based on the dielectric response around the critical temperature $T_{c}$ (defined by the structural transition under…

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…

The structure and the dielectric properties of Pb(Zn1/3Nb2/3)O3 (PZN) crystal have been investigated by means of high-resolution synchrotron x-ray diffraction (with an x-ray energy of 32 keV) and dielectric spectroscopy (in the frequency…

A review is given of recent neutron and x-ray scattering studies of the lead-oxide perovskite relaxor systems Pb(Zn1/3Nb2/3)O3-xPbTiO3 and Pb(Mg1/3Nb2/3)O3-xPbTiO3. X-ray measurements by Noheda et al. have established that these two systems…

Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…

The microstructure and phase transition in relaxor ferroelectric Pb(Mg1/3Nb2/3)O3 (PMN) and its solid solution with PbTiO3 (PT), PMN-xPT, remain to be one of the most puzzling issues of solid state science. In the present work we have…

Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…

Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation…

Neutron and x-ray scattering studies on relaxor ferroelectric systems Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN), Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$ (PMN), and their solid solutions with PbTiO$_3$ (PT) have shown that inhomogeneities and disorder play…

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…

Results presented in this article demonstrate importance of taking into account such a phenomenon as the solid solution decomposition at the boundaries separating coexisting phases in lead-zirconate-titanate-based solid solutions with…

We review some of the current research on two of the ultra-high piezoelectric relaxors Pb(Mg1/3Nb2/3)O3 (PMN) and Pb(Zn1/3Nb2/3)O3 (PZN). The discovery of a monoclinic phase in Pb(Zr1-xTix)O3 (PZT) in 1999 by Noheda et al. forced a…

Formation of polar nano regions through solid-solution additions are known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nano…

Neutron pair distribution function analysis and first principles calculations have been employed to study short-range correlations in heavily disordered dielectric material Sr$_x$Ba$_{1-x}$Nb$_2$O$_6$ ($x=0.35, 0.5$ and 0.61). The…

Using neutron elastic and inelastic scattering and high-energy x-ray diffraction, we present a comparison of 40% Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$-60% PbTiO$_{3}$ (PMN-60PT) with pure Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) and PbTiO$_{3}$…

Bimetallic nanoalloys have gained extensive attention due to their tunable properties and wide range of catalytic applications. However, achieving good compositional control in nanoalloy catalysts remains a formidable challenge. In this…

Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the…