Publications associées à Allotropie

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Harald Brune, Stefano Rusponi, Marina Pivetta, Darius Constantin Merk, Boris Sorokin, Sébastien Reynaud

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...

WILEY-V C H VERLAG GMBH2023

Gas Separation Membranes with Atom-Thick Nanopores: The Potential of Nanoporous Single-Layer Graphene

Kumar Varoon Agrawal, Kuang-Jung Hsu, Cédric Karel J Van Goethem, Luis Francisco Villalobos Vazquez de la Parra, Deepu Joseph Babu

Gas separation is one of the most important industrial processes and is poised to take a larger role in the transition to renewable energy, e.g., carbon capture and hydrogen purification. Conventional gas separation processes involving cryogenic distillati ...

AMER CHEMICAL SOC2022

Direct-write laser-induced self-organization and metallization beyond the focal volume in tellurite glass

Yves Bellouard, Gözden Torun

We report on a self-organized process initiated on a potassium-tungsten-tellurite glass surface under repetitive femtosecond laser irradiation in a regime where cumulative effects lead to a localized melting. Specifically, we show that self-organized perio ...

2021

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Michele Ceriotti, François Gygi, Han Yang

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoidi ...

AMER PHYSICAL SOC2021

Optical gap and fundamental gap of oligoynes and carbyne

Anne-Clémence Corminboeuf, Holger Frauenrath, Jan Cornelius Brauer, Stephen Schrettl, Laurent Alexis Clément Vannay, Eric Albert Georges Bremond, Emmanuel Romaric Contal

The optoelectronic properties of various carbon allotropes and nanomaterials have been well established, while the purely sp-hybridized carbyne remains synthetically inaccessible. Its properties have therefore frequently been extrapolated from those of def ...

Nature Research2020

TiO2- based ceramics, from basic science to applications

Nanomaterials and nanoparticles are nowadays used in a wide range of applications; from sunscreens, paint and food industry to catalytic processes, lighting, TV's and displays, their presence is percolating in our daily life. New applications rise every da ...

EPFL2020

Structural, electronic, elastic, power, and transport properties of beta-Ga2O3 from first principles

Samuel Poncé, Feliciano Giustino

We investigate the structural, electronic, vibrational, power, and transport properties of the beta allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with exper ...

2020

Heat-transfer at the interface between a metal and a non-metal: influence of ultra-thin interlayers, interface chemistry and atomic order

Maïté Blank

The Thermal Boundary Conductance (TBC) at the interface between metals and dielectrics is of key importance for heat transport in structures heterogeneous on a scale from 100 µm downwards. In this thesis the TBC of a large number of metal/dielectric couple ...

EPFL2019

Combining experiments and modeling to explore the solid solution strengthening of high and medium entropy alloys

William Curtin, Céline Varvenne

The mechanical properties due to solid solution strengthening are explored within the single phase face-centered cubic (fcc) domain of the Co-Cr-Fe-Mn Ni high entropy alloy (HEA) system. This is achieved by combining an efficient and reproducible metallurg ...

2019

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019