Lattice dynamics of BaFeSe.

This paper presents a study of the lattice dynamics in BaFeSe. We combined first-principle calculations, infrared measurements and a thorough symmetry analysis. Our study confirms thatcannot be the space group of BaFeSe, even at room temperature.

Pressure-dependent X-ray diffraction of the multiferroics RMnO.

The room-temperature structural properties of the RMnO multiferroics have been investigated under pressure, using powder X-ray scattering and density functional theory (DFT) calculations. It was possible to determine the lattice parameters and the main atomic positions as a function of pressure. Good agreement was observed between the X-ray and DFT results for most of the determined crystallographic data.

Organogel Formation Rationalized by Hansen Solubility Parameters: Shift of the Gelation Sphere with the Gelator Structure.

To rationalize how the gelation ability of a low molecular weight gelator is influenced by its molecular structure, we performed extensive solubility tests of a group of thiazole-based gelators and made use of Hansen solubility parameter formalism. We observe that the increase of a linear alkyl chain in these gelators promotes an increase of the radius of the gelation sphere as well as a gradual shift of its center to lower values of the polar (δ) and hydrogen bonding (δ) components. The molecular packing within the fibers and the crystal habit were determined by a combination of X-ray diffraction and molecular modeling.

Decoupling anion-ordering and spin-Peierls transitions in a strongly one-dimensional organic conductor with a chessboard structure, (-MeTTF)NO.

A mixed-valence conducting cation radical salt of the unsymmetrically substituted -MeTTF donor molecule (TTF is tetrathiafulvalene) was obtained upon electrocrystallization in the presence of the non-centrosymmetric NO anion. It crystallizes at room temperature in the monoclinic 2/ space group, with the anion disordered on an inversion centre. The donor molecules are stacked along the axis.

3d-4f coupling and multiferroicity in frustrated Cairo Pentagonal oxide DyMnO.

In solid state science, multifunctional materials and especially multiferroics have attracted a great deal of attention, as they open the possibility for next generation spintronic and data storage devices. Interestingly, while many of them host coexisting 3d and 4f elements, the role of the coupling between these two magnetic entities has remained elusive. By means of single crystal neutron diffraction and inelastic neutron scattering experiments we shed light on this issue in the particular case of the multiferroic oxide DyMnO.

Near-Edge X-ray Absorption Fine Structure Investigation of the Quasi-One-Dimensional Organic Conductor (TMTSF)PF.

We present high-resolution near-edge X-ray absorption fine structure (NEXAFS) measurements at the P L edges, F K edge, C K edge, and Se M edges of the quasi-one-dimensional (1D) conductor and superconductor (TMTSF)PF. NEXAFS allows probing the donor and acceptor moieties separately; spectra were recorded between room temperature (RT) and 30 K at normal incidence. Spectra taken around RT were also studied as a function of the angle (θ) between the electric field of the X-ray beam and the 1D conducting direction.

Donor-anion interactions at the charge localization and charge ordering transitions of (TMTTF)2AsF6 probed by NEXAFS.

High-resolution near-edge X-ray absorption fine structure (NEXAFS) measurements at the As M-edge, F K-edge and S L-edge of the Fabre salt (TMTTF)2AsF6 were performed from room temperature (RT) to 90 K, allowing to reach the charge localization regime below Tρ ≈ 230 K and to cross the charge ordering (CO) transition at TCO ≈ 102 K. The F K-edge and S L-edge spectra exhibit several transitions which have been indexed on the basis of first-principles DFT calculations. Upon cooling from RT significant energy shifts up to +0.

Evidence for room temperature electric polarization in RMn(2)O(5) multiferroics.

It is established that the multiferroics RMn(2)O(5) crystallize in the centrosymmetric Pbam space group and that the magnetically induced electric polarization appearing at low temperature is accompanied by a symmetry breaking. However, both our present x-ray study-performed on compounds with R=Pr,Nd,Gd,Tb, and Dy-and first-principles calculations unambiguously rule out this picture. Based on structural refinements, geometry optimization, and physical arguments, we demonstrate in this Letter that the actual space group is likely to be Pm.

Ground state of the quasi-1D compound BaVS3 resolved by resonant magnetic x-ray scattering.

Resonant magnetic x-ray scattering near the vanadium L2,3-absorption edges has been used to investigate the low temperature magnetic structure of high quality BaVS3 single crystals. Below T(N)=31  K, the strong resonance revealed a triple-incommensurate magnetic ordering at the wave vector (0.226   0.

Evidence for lattice effects at the charge-ordering transition in (TMTTF)2X.

High-resolution thermal expansion measurements have been performed for exploring the mysterious "structureless transition" in (TMTTF)2X (X=PF(6) and AsF6), where charge ordering at T(CO) coincides with the onset of ferroelectric order. Particularly distinct lattice effects are found at T(CO) in the uniaxial expansivity along the interstack c direction. We propose a scheme involving a charge modulation along the TMTTF stacks and its coupling to displacements of the counteranions X-.

One-dimensional instability in BaVS3.

The 3d(1) system BaVS3 undergoes a series of remarkable electronic phase transitions. We show that the metal-insulator transition at T(MI)=70 K is associated with a structural transition announced by a huge regime of one-dimensional (1D) lattice fluctuations, detected up to 170 K. These 1D fluctuations correspond to a 2k(F)=c(*)/2 charge-density wave (CDW) instability of the d(z(2)) electron gas.

Ab initio fermi surface calculation for charge-density wave instability in transition metal oxide bronzes.

The electronic structure of the charge density wave (CDW) bronze (PO2)(4)(WO3)(2m), m = 4, is determined using ab initio density functional theory. The calculation shows that the Fermi surface (FS) consists in the superposition of three one-dimensional FS's associated with three types of chains. The q dependence of the electronic response function calculated from the electronic structure quantitatively accounts for the anisotropy of the fluctuations probed by x-ray diffuse scattering.