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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 ...
A review of the magnetism in the parent compounds of the iron-based superconductors is given based on the transmission Mossbauer spectroscopy of Fe-57 and Eu-151. It was found that the 3d magnetism is of the itinerant character with varying admixture of th ...
Herein, we report a colloidal wet-chem. approach enabling control on dopant concn. and location in a nanocrystal host lattice. Growth-doping and nucleation-doping, driven by primary and tertiary amines, resp., were identified as predominant doping mechanis ...
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 ...
An arsenic related defect at the In0.53Ga0.47As/oxide interface is studied through density functional theory. This defect corresponds to an As-As timer which transforms into two doubly occupied As dangling bonds upon capture of two electrons. The defect ch ...
Atomically precise tailoring of graphene can enable unusual transport pathways and new nanometer-scale functional devices. Here we describe a recipe for the controlled production of highly regular "5-5-8" line defects in graphene by means of simultaneous e ...
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 ...
The continuous matrices of atomic displacements and lattice distortion from face-centered-cubic (fcc) to body-centered-cubic (bcc) phases compatible with the hard-sphere geometry of iron atoms are calculated for different possible final orientation relatio ...
In this topical review, we discuss recent progress in electronic-structure methods for calculating defect energy levels in semiconductors and insulators. We concentrate mainly on two advanced electronic-structure schemes, namely hybrid density functional t ...
Using molecular dynamics simulations with recent interatomic potentials developed for Fe, we have studied the defects in thin films of pure bcc Fe induced by the displacement cascade produced by Fe atoms of 50, 100, and 150 keV impinging under a channeling ...
