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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 ...
The crystal structures of silver(I) sulphate, Ag2SO4, have been investigated as a function of temperature. A main feature is the phase transition from the low-temperature ordered phase, F ddd, to the high-temperature disordered phase, P63/mmc. In particula ...
Some two-dimensional (2D) exfoliated zeolites are single- or near single-unit cell thick silicates that can function as molecular sieves. Although they have already found uses as catalysts, adsorbents and membranes precise determination of their thickness ...
ZnO is commonly observed and assumed to crystallize fully in a wurtzite structure. Indeed, While polytypism between a wurtzite and a zinc blende phase is often seen in some II-VI compounds, it has only rarely been observed in ZnO. Here, by means of automat ...
The majority of interactions in solids strongly depend on the interatomic distances. The application of pressure changes the lattice parameters and modifies the electronic and the phononic energy spectra of a material avoiding some of the undesirable effec ...
Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...
We report high-field magnetization, electron spin resonance (ESR), and Raman scattering measurements of the coupled spin-tetrahedra system Cu4Te5O12C14 with magnetic ordering at T-N = 13.6 K. We find thermodynamic and spectroscopic signatures for the conco ...
Binary bismuth chalcogenides Bi2Se3, Bi2Te3, and related materials are currently being extensively investigated as the reference topological insulators (TIs) due to their simple surface-state band dispersion (single Dirac cone) and relatively large bulk ba ...
This work investigates the dislocation nucleation processes that occur at the tip of a crack in aluminum under a broad range of crystallographic orientations and temperatures. A concurrent multiscale molecular dynamics - continuum simulation framework is e ...
Some two-dimensional (2D) exfoliated zeolites are single- or near single-unit cell thick silicates that can function as molecular sieves. Although they have already found uses as catalysts, adsorbents and membranes precise determination of their thickness ...