Alexei Bosak

Intrinsic crystal phase separation in the antiferromagnetic superconductor RbyFe2−xSe2: a diffraction study

The crystal and magnetic structures of the superconducting iron-based chalcogenides Rb(y)Fe(2-x)Se(2) have been studied by means of single-crystal synchrotron x-ray and high-resolution neutron powder diffraction in the temperature range 2-570 K. The ground state of the crystal is an intrinsically phase-separated state with two distinct-by-symmetry phases. The main phase has the iron vacancy ordered √5 × √5 superstructure (I4/m space group) with AFM ordered Fe spins. The minority phase does not have √5 × √5-type of ordering and has a smaller in-plane lattice constant a and larger tetragonal c-axis and can be well described by assuming the parent average vacancy disordered structure (I4/mmm space group) with the refined stoichiometry Rb(0.60(5))(Fe(1.10(5))Se)(2). The minority phase amounts to 8-10% mass fraction. The unit cell volume of the minority phase is 3.2% smaller than the one of the main phase at T = 2 K and has quite different temperature dependence. The minority phase merges with the main vacancy ordered phase on heating above the phase separation temperature T(P) = 475 K. The spatial dimensions of the phase domains strongly increase above T(P) from 1000 to >2500 Å due to the integration of the regions of the main phase that were separated by the second phase at low temperatures. Additional annealing of the crystals at a temperature T = 488 K, close to T(P), for a long time drastically reduces the amount of the minority phase.

Lattice dynamics of stishovite from powder inelastic X‐ray scattering

[1]xa0We have retrieved the full lattice dynamics of stishovite, SiO2, by a combination of powder inelastic x-ray scattering (IXS) and ab initio calculations. The extracted dispersion curves are confirmed by experiments on a single crystal. Thereby we have shown that IXS powder measurements over a large range of momentum transfers allow an unambiguous validation of lattice dynamics models, which then in turn can be used to derive elastic and thermodynamic properties. The proposed method can be extended to high pressure measurements on in situ synthesized samples and promises to be a valuable tool in studies of materials for which no single crystals can be obtained.

On model-free reconstruction of lattice dynamics from thermal diffuse scattering

Expressions are derived for thermal diffuse scattering (TDS) using a formalism based on Borns S-matrix. It is shown that for monoatomic crystals the dynamical matrix containing the full information on lattice dynamics can be recovered from one-phonon TDS intensities. For any non-monoatomic crystal, part of the information is always lost in the kinematic approximation, but can in principle be recovered by measuring TDS in the dynamical scattering regime. In the long-wave limit the description here coincides with known results.

Lattice dynamics of multiferroic BiFeO3 studied by inelastic x-ray scattering.

We report an experimental study of the phonon dispersion in BiFeO(3) single crystals at ambient conditions by inelastic x-ray scattering (IXS). The phonon dispersions were recorded along several symmetry directions up to 35xa0meV. Our results compare favorably with first-principles calculations performed using density functional theory (DFT) within the local-density approximation (LDA). We resolve a discrepancy concerning the symmetry of the optical phonon branches observed by Raman spectroscopy, determine the energy of the lowest Raman and infrared silent mode, and derive a subset of the elastic moduli of BiFeO(3).

Determination of the real structure of artificial and natural opals on the basis of three-dimensional reconstructions of reciprocal space

The distribution of the scattering intensity in the reciprocal space for natural and artificial opals has been reconstructed from a set of small-angle X-ray diffraction patterns. The resulting three-dimensional intensity maps are used to analyze the defect structure of opals. The structure of artificial opals can be satisfactorily described in the Wilson probability model with the prevalence of layers in the fcc environment. The diffraction patterns observed for a natural opal confirm the presence of sufficiently long unequally occupied fcc domains.

First-principles calculation and experimental investigation of lattice dynamics in the rare-earth pyrochlores R2Ti2 O7 (R=Tb,Dy,Ho)

We present a model of the lattice dynamics of the rare-earth titanate pyrochlores R2Ti2O7 (R=Tb,Dy,Ho), which are important materials in the study of frustrated magnetism. The phonon modes are obtained by density functional calculations, and these predictions are verified by comparison with scattering experiments. Single crystal inelastic neutron scattering is used to measure acoustic phonons along high symmetry directions for R=Tb, Ho; single crystal inelastic x-ray scattering is used to measure numerous optical modes throughout the Brillouin zone for R=Ho; and powder inelastic neutron scattering is used to estimate the phonon density of states for R=Tb, Dy, Ho. Good agreement between the calculations and all measurements is obtained, allowing confident assignment of the energies and symmetries of the phonons in these materials under ambient conditions. Knowledge of the phonon spectrum is important for understanding spin-lattice interactions, and can be expected to be transferred readily to other members of the series to guide the search for unconventional magnetic excitations.

Diffuse scattering in metallic tin polymorphs

The lattice dynamics of the metallic tin β and γ polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the β-tin structure results in unusual asymmetry of thermal diffuse scattering. Strong resemblance of the diffuse scattering intensity distribution in β and γ-tin were observed, reflecting the structural relationship between the two phases and revealing the qualitative similarity of the underlying electronic potential. The strong influence of the electron subsystem on inter-ionic interactions creates anomalies in the phonon dispersion relations. All observed features are described in great detail by the density functional perturbation theory for both β- and γ-tin at arbitrary momentum transfers. The combined approach delivers thus a complete picture of the lattice dynamics in harmonic description.

New insights into the lattice dynamics of α-quartz

Abstract The lattice dynamics of α-quartz has been studied in great details by combining inelastic X-ray scattering (IXS) from single- and polycrystalline samples, 3D mapping of thermal diffuse scattering (TDS) and ab initio calculations. Pronounced features in TDS patterns have been identified and the origin of first peak in vibrational density of states is unambiguously revealed.

Diffuse scattering in Ih ice

Single crystals of ice Ih, extracted from the subglacial Lake Vostok accretion ice layer (3621 m depth) were investigated by means of diffuse x-ray scattering and inelastic x-ray scattering. The diffuse scattering was identified as mainly inelastic and rationalized in the frame of ab initio calculations for the ordered ice XI approximant. Together with Monte-Carlo modelling, our data allowed reconsidering previously available neutron diffuse scattering data of heavy ice as the sum of thermal diffuse scattering and static disorder contribution.

An accidental visualization of the Brillouin zone in an Ni–W alloy via diffuse scattering

Solid state physics is built on the concept of reciprocal space. The physics of any given periodic crystal is fully defined within the Wigner–Seitz cell in reciprocal space, also known as the first Brillouin zone. It is a purely symmetry-based concept and usually does not have any eye-catching signature in the experimental data, in contrast with some other geometrical constructions like the Fermi surface. However, the particular shape of the Fermi surface of nickel allowed the visualization of the system of edges (skeleton) of the Wigner–Seitz cell of the face-centred cubic lattice in reciprocal space in three dimensions by the diffuse scattering of X-rays from Ni1−xWx (x = 0.03, 0.05, 0.08) single crystals. Employing a cluster-expansion method with first-principles input, it is possible to show that the observed scattering is inherent to the given nickel alloys and the crystal structures they form. This peculiar feature can be understood by considering the shape of the Fermi surface of pure nickel.