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The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...
The paper by Karma and Tourret (this volume) in this special issue focuses on multiscale modeling approaches ranging from atoms to microstructure. In the present one, the most recent and significant modeling contributions dealing with the scale of solidifi ...
Gallium arsenide is currently under scrutiny for replacing silicon in microelectronic devices due to its high carrier mobilities. However, the widespread use of this semiconductor is hampered by the intrinsic difficulty of producing high-quality interfaces ...
Monolayer doping (MLD) of silicon substrates at the nanoscale is a powerful method to provide controlled doses of dopants and defect-free materials. However, this approach requires the deposition of a thick SiO2 cap layer to limit dopant evaporation during ...
Since the prediction of antiferroelectricity and the subsequent discovery of PbZrO3, the description of antiferroelectric behaviour in materials has been constantly modified to account for the latest properties identified in antiferroelectric materials. Ad ...
Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, th ...
This thesis is devoted to the computational study of the electronic and transport properties of monolayer and bilayer graphene in the presence of disorder arising from both topological and point defects. Among the former, we study grain boundaries in monol ...
It was recently proposed that the induction period observed during the hydration of tricalcium silicate could be explained by the build-up of ions in solution. Due to the importance of defects in this mechanism, this work describes the effect of different ...
Despite the technological importance of hard and soft PZT, Pb(Zr,Ti)O3, ceramics, the mechanisms of ferroelectric hardening and softening remain widely discussed in the literature. The hardening and softening phenomena have traditionally been investigated ...
We present the results of an experimental investigation on the crystallography of the dimpled patterns obtained through wrinkling of a curved elastic system. Our macroscopic samples comprise a thin hemispherical shell bound to an equally curved compliant s ...