Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys

Density functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very large off-centerings of the Li ions, which contribute strongly to the anisotropy between the tetragonal and rhombohedral ferroelectric states, yielding a tetragonal ground state even without strain coupling.Comment: 4 pages, 5 figure

Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use of this numerical technique (i) resolves controversies about the monoclinic ground-state for some Ti compositions, (ii) leads to the discovery of an overlooked phase, and (iii) yields three multiphase points, that are each associated with four phases. Additional neutron diffraction measurements strongly support some of these predictions.Comment: 10 pages, 2 figure

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems

The Persistence and Memory of Polar Nano-Regions in a Ferroelectric Relaxor Under an Electric Field

The response of polar nanoregions (PNR) in the relaxor compound Pb[(Zn$_{1/3}$Nb$_{2/3}$)$_{0.92}$Ti$_{0.08}$]O$_3$ subject to a [111]-oriented electric field has been studied by neutron diffuse scattering. Contrary to classical expectations, the diffuse scattering associated with the PNR persists, and is even partially enhanced by field cooling. The effect of the external electric field is retained by the PNR after the field is removed. The ``memory'' of the applied field reappears even after heating the system above $T_C$, and cooling in zero field

Derived bracket construction and Manin products

We will extend the classical derived bracket construction to any algebra over a binary quadratic operad. We will show that the derived product construction is a functor given by the Manin white product with the operad of permutation algebras. As an application, we will show that the operad of prePoisson algebras is isomorphic to Manin black product of the Poisson operad with the preLie operad. We will show that differential operators and Rota-Baxter operators are, in a sense, Koszul dual to each other.Comment: This is the final versio

Metal-Ferroelectric-Metal heterostructures with Schottky contacts I. Influence of the ferroelectric properties

A model for Metal-Ferroelectric-Metal structures with Schottky contacts is proposed. The model adapts the general theories of metal-semiconductor rectifying contacts for the particular case of metal-ferroelectric contact by introducing: the ferroelectric polarization as a sheet of surface charge located at a finite distance from the electrode interface; a deep trapping level of high concentration; the static and dynamic values of the dielectric constant. Consequences of the proposed model on relevant quantities of the Schottky contact such as built-in voltage, charge density and depletion width, as well as on the interpretation of the current-voltage and capacitance-voltage characteristics are discussed in detail.Comment: 14 pages with 4 figures, manuscript under revision at Journal of Applied Physics for more than 1 year (submitted May 2004, first revision September 2004, second revision May 2005

Can an Electric Field Induce an Antiferroelectric Phase Out of a Ferroelectric Phase?

It has been widely accepted that electric fields favor the ferroelectric phase with parallel electric dipoles over the antiferroelectric phase. With detailed measurements in polycrystalline ceramics of Pb(0.99)Nb(0.02)[(Zr(0.57)Sn(0.43))(1-y)Ti(y)](0.98)O(3), we demonstrate in this Letter that electric fields can induce an antiferroelectric phase out of a ferroelectric phase, i.e., trigger an apparently unlikely ferroelectric-to-antiferroelectric phase transition. We suggest that it is caused by the volume contraction from the converse piezoelectric effect at the coercive field with a reversed polarity.open211

Loneliness, social support and cardiovascular reactivity to laboratory stress

Self-reported or explicit loneliness and social support have been inconsistently associated with cardiovascular reactivity (CVR) to stress. The present study aimed to adapt an implicit measure of loneliness, and use it alongside the measures of explicit loneliness and social support, to investigate their correlations with CVR to laboratory stress. Twenty-five female volunteers aged between 18 and 39 years completed self-reported measures of loneliness and social support, and an Implicit Association Test (IAT) of loneliness. The systolic blood pressure (SBP), diastolic blood pressure (DBP) and heart rate (HR) reactivity indices were measured in response to psychosocial stress induced in the laboratory. Functional support indices of social support were significantly correlated with CVR reactivity to stress. Interestingly, implicit, but not explicit, loneliness was significantly correlated with DBP reactivity after one of the stressors. No associations were found between structural support and CVR indices. Results are discussed in terms of validity of implicit versus explicit measures and possible factors that affect physiological outcomes

Stability of Ge-related point defects and complexes in Ge-doped SiO_2

We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions of Ge:SiO_2 naturally set up oxygen deficiency, with vacancy concentration increasing by a factor 10^5 over undoped SiO_2, and O vacancies binding strongly to Ge impurities. All the centers considered exhibit potentially EPR-active states, candidates for the identification of the Ge(n) centers. Substitutional Ge produces an apparent gap shrinking via its extrinsic levels.Comment: RevTeX 4 pages, 2 ps figure

Physical Origin of the Boson Peak Deduced from a Two-Order-Parameter Model of Liquid

We propose that the boson peak originates from the (quasi-) localized vibrational modes associated with long-lived locally favored structures, which are intrinsic to a liquid state and are randomly distributed in a sea of normal-liquid structures. This tells us that the number density of locally favored structures is an important physical factor determining the intensity of the boson peak. In our two-order-parameter model of the liquid-glass transition, the locally favored structures act as impurities disturbing crystallization and thus lead to vitrification. This naturally explains the dependence of the intensity of the boson peak on temperature, pressure, and fragility, and also the close correlation between the boson peak and the first sharp diffraction peak (or prepeak).Comment: 5 pages, 1 figure, An error in the reference (Ref. 7) was correcte