Publications associées à Intensity statistics of Friedel opposites

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Aliaksandr Yakutovich, Berend Smit, Daniele Ongari, Christoph Leopold Talirz

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

Adsorbate-induced lattice deformation in IRMOF-74 series

Berend Smit, Davide Tiana, Sudabeh Jawahery, Matthew David Witman, Efrem Daniel Braun, Cory Matthew Simon

IRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice i ...

Springer Nature2017

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Davide Tiana, Nicola Casati

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

Laminated glazing with coloured reflection and high solar transmittance suitable for solar energy systems

Andreas Schueler, Josef Andreas Schuler, Virginie Hody-Le Caër

Laminated and etched glazing unit for architectural integration of solar energy systems comprising a substrate delimited by two main faces and a multi-layered interference filter also delimited by two main faces, one main face of said substrate being adapt ...

2017

Complex magnetic incommensurability and electronic charge transfer through the ferroelectric transition in multiferroic Co3TeO6

Helmuth Berger, Yang Zhao

Polarized and unpolarized neutron diffractions have been carried out to investigate the nature of the magnetic structures and transitions in monoclinic Co3TeO6. As the temperature is lowered below 26 K long range order develops, which is fully incommensura ...

Springer Nature2017

Second Harmonic and Sum-Frequency Generation from Aqueous Interfaces Is Modulated by Interference

Sylvie Roke, Cornelis Ulrich Lütgebaucks

The interfacial region of aqueous systems also known as the electrical double layer can be characterized on the molecular level with second harmonic and sum-frequency generation (SHG/SFG). SHG and SFG are surface specific methods for isotropic liquids. Her ...

American Chemical Society2016

Switchable silver clusters : crystals for novel electronics

Sergio Allegri

Metallic nanoclusters form a family of novel materials with atomically defined hybrid organic/inorganic structures. Among these materials, clusters containing 44 silver atoms have emerged as one of the most interesting, because of their exceptional electro ...

EPFL2016

Magnetic anisotropy in the frustrated spin-chain compound beta-TeVO4

Helmuth Berger

Isotropic and anisotropic magnetic behavior of the frustrated spin-chain compound beta-TeVO4 is reported. Three magnetic transitions observed in zero magnetic field are tracked in fields applied along different crystallographic directions using magnetizati ...

Amer Physical Soc2016

Serial snapshot crystallography for materials science with SwissFEL

Philip Pattison

New opportunities for studying (sub) microcrystalline materials with small unit cells, both organic and inorganic, will open up when the X-ray free electron laser (XFEL) presently being constructed in Switzerland (SwissFEL) comes online in 2017. Our synchr ...

Int Union Crystallography2015

Post-deposition control of ferroelastic stripe domains and internal electric field by thermal treatment

Nava Setter, Silviu Cosmin Sandu, Monika Iwanowska, Ludwig Feigl

The dependence of the formation of ferroelastic stripe domain patterns on the thermal history is investigated by detailed piezoresponse force microscopy and X-ray diffraction experiments after and during annealing of tensile strained tetragonal Pb(Ti,Zr)O- ...

American Institute of Physics2015

Consequences of Broken Translational Symmetry in FeSexTe1-x

Marco Grioni, Luca Moreschini, Ping-Hui Lin, Davide Innocenti

We investigate the consequences of broken translational symmetry in the superconductor FeSexTe1-x using angle-resolved photoemission spectroscopy. We find that the intensity does not follow the periodicity dictated by the crystal structure, owing to the fo ...

Amer Physical Soc2014

Impact of heterocirculene molecular symmetry upon two-dimensional

Despite the development of crystal engineering, it remains a great challenge to predict the crystal structure even for the simplest molecules, and a clear link between molecular and crystal symmetry is missing in general. Here we demonstrate that the two-d ...

Nature Publishing Group2014

Average crystal structure(s) of the embedded meta stable eta '-phase in the Al-Mg-Zn system

Philip Pattison

Meta stable embedded nano-sized -particles within a single grain extracted from an alloy having the nominal composition have been examined with X-ray diffraction. By applying the orientational and metric relationships that exist between the hexagonal unit ...

Taylor & Francis Ltd2014

'Seeing' Atoms: The Crystallographic Revolution

Dieter Schwarzenbach

Laue's experiment in 1912 of the diffraction of X-rays by crystals led to one of the most influential discoveries in the history of science: the first determinations of crystal structures, NaCl and diamond in particular, by W. L. Bragg in 1913. For the fir ...

Swiss Chemical Soc2014

A Natural Helical Crystal Lattice Model for Carbon Nanotubes

Nicola Marzari

We propose a novel helical crystal lattice model for chiral and achiral carbon nanotubes (CNTs) where the unit cell and the helical crystal vector are defined in a unique and systematic manner for arbitrary CNTs. The small unit cell of this helical crystal ...

Amer Chemical Soc2013

Particle-hole condensates of higher angular momentum in hexagonal systems

Ronny Thomale

Hexagonal lattice systems (e.g., triangular, honeycomb, kagome) possess a multidimensional irreducible representation corresponding to d(x2-y2) and d(xy) symmetry. Consequently, various unconventional phases that combine these d-wave representations can oc ...

Amer Physical Soc2013

Analysis of the low-frequency spectrum of the cubic noncentrosymmetric ferrimagnet Cu2OSeO3

Helmuth Berger

The IR reflectance spectra of the cubic noncentrosymmetric ferrimagnet Cu2OSeO3 (T-C approximate to 60 K) were investigated in the temperature range 10-80 K. Detailed analysis of the symmetry and composition of vibrational modes was conducted on the basis ...

2012

Analysing Friedel averages and differences

Philip Pattison

Various practical applications of the average (A) and difference (D) of Friedel opposites are described. Techniques based on the resonant-scattering contribution to Friedel differences are applied to see whether a crystal is centrosymmetric or not, and to ...

International Union of Crystallography2012

Spangolite: an s = 1/2 maple leaf lattice antiferromagnet?

Julian Piatek, Henrik Moodysson Rønnow, Goran Nilsen

Spangolite, Cu6Al(SO4)(OH)12Cl·3H2O, is a hydrated layered copper sulfate mineral. The Cu2+ ions of each layer form a systematically depleted triangular lattice which approximates a maple leaf lattice. We present details of the crystal structure, which sug ...

2011