Phonons from neutron powder diffraction

The spherically averaged structure function \soq obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of \soq to real space, as is done in the pair density function (PDF) analysis, regularizes the data, i.e. it accentuates the diffuse scattering. We present a technique which enables the extraction of off-center phonon information from powder diffraction experiments by comparing the experimental PDF with theoretical calculations based on standard interatomic potentials and the crystal symmetry. This procedure (dynamics from powder diffraction(DPD)) has been successfully implemented for two systems, a simple metal, fcc Ni, and an ionic crystal, CaF$_{2}$. Although computationally intensive, this data analysis allows for a phonon based modeling of the PDF, and additionally provides off-center phonon information from powder neutron diffraction

The polarizability model for ferroelectricity in perovskite oxides

This article reviews the polarizability model and its applications to ferroelectric perovskite oxides. The motivation for the introduction of the model is discussed and nonlinear oxygen ion polarizability effects and their lattice dynamical implementation outlined. While a large part of this work is dedicated to results obtained within the self-consistent-phonon approximation (SPA), also nonlinear solutions of the model are handled which are of interest to the physics of relaxor ferroelectrics, domain wall motions, incommensurate phase transitions. The main emphasis is to compare the results of the model with experimental data and to predict novel phenomena.Comment: 55 pages, 35 figure

Chemical Bonding in Solids

This chapter discusses the various classes of hydride compounds, with a special focus on saline and metallic hydrides as well as oxyhydrides. It includes the following topics: thermodynamic stability, crystal chemistry, synthesis, and physical properties. The chapter also highlights recent progress in understanding hydride ion mobility in alkaline earth hydrides. It further deals with hydride compounds and in particular those containing alkali, alkaline earth, and transition and rare earth metals. The saline hydrides, that is, AH and AeH2 (with A=Li, Na, K, Rb, and Cs; Ae=Mg, Ca, Sr, and Ba) are proper ionic materials, in which hydrogen is present as hydride anions, H−. Saline hydrides show many similarities with their halide analogues, especially concerning crystal and electronic structures and, perhaps to a lesser extent, physical attributes such as brittleness, hardness, and optical properties