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Consequences of Broken Translational Symmetry in FeSexTe1-x

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Band structure diagram paths based on crystallography

Giovanni Pizzi

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...

Elsevier2017

Entropy based fingerprint for local crystalline order

Pablo Miguel Piaggi, Michele Parrinello

We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this ...

Amer Inst Physics2017

Adsorbate-induced lattice deformation in IRMOF-74 series

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

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

Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI

I-DmoI, from the hyperthermophilic archaeon Desulfurococcus mobilis, belongs to the LAGLIDADG homing endonuclease protein family. Its members are highly specific enzymes capable of recognizing long DNA target sequences, thus providing potential tools for g ...

Springer2017

The low-temperature crystal structure of the multiferroic melilite Ca2CoSi2O7

Bálint Náfrádi

In the antiferromagnetic ground state, below T-N similar or equal to 5.7 K, Ca2CoSi2O7 exhibits strong magnetoelectric coupling. For a symmetry-consistent theoretical description of this multiferroic phase, precise knowledge of its crystal structure is a p ...

Int Union Crystallography2016

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

Switchable silver clusters

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

The Molecular Mechanism of P2Y 1 Receptor Activation

Horst Vogel, Shuguang Yuan

Human purinergic Gprotein-coupled receptor P2Y(1) (P2Y(1)R) is activated by adenosine 5'-diphosphate (ADP) to induce platelet activation and thereby serves as an important antithrombotic drug target. Crystal structures of P2Y(1)R revealed that one ligand ( ...

Wiley-Blackwell2016

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

CH3NH3PbI3 perovskite single crystals: surface photophysics and their interaction with the environment

Filippo de Angelis, Giulia Grancini

Here we identify structural inhomogeneity on a micrometer scale across the surface of a CH3NH3PbI3 perovskite single crystal. At the crystal edge a local distortion of the crystal lattice is responsible for a widening of the optical bandgap and faster phot ...

Royal Soc Chemistry2015