Anne Hémeryck

An Accurate Alternative to Hybrid Functionals for Germanium: DFT+α

Abdulgaffar Abdurrazaq, Ruggero Lot, Antoine Jay, Gabriela Herrero-Saboya et autres

High Resolution Image Download MS PowerPoint Slide The accuracy of bulk-property predictions in density functional theory (DFT) calculations depends on the choice of the exchange-correlation functional. While the Perdew–Burke–Ernzerhof (PBE) functional systematically overestimates lattice parameters and strongly underestimates electronic band gaps, hybrid …

fr, it, no (code pays fourni par la source)

Gamma-Ray Induced Displacement Damage in Silicon Microvolumes: Single Defect Generation Rate and Random Telegraph Signal

Vincent Goiffon, Clémentine Durnez, Antoine Jay, Ali Jouni et autres

Single displacement damage-induced defects created by60Co gamma-rays are studied in silicon microvolumes using a state-of-the-art CMOS Image Sensor (CIS). The Dark Current Spectroscopy (DCS) technique used in this work enables spatial and temporal tracking of the identified defect generation rates with a …

fr (code pays fourni par la source)

QE-CONVERSE: An open-source package for the quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters

Simone Fioccola, Luigi Giacomazzi, Davide Ceresoli, Nicolas Richard et autres

fr, it (code pays fourni par la source)

H 2 S Sensing with SnO 2 ‐Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations

Tingqiang Yang, Matthias Boepple, Anne Hémeryck, Antoine Jay et autres

Abstract Real‐time detection of toxic and flammable H 2 S remains challenging for cost‐effective semiconducting metal oxide (SMOX) sensors due to the insufficient focus on and inherently poor understanding of the sulfur‐poisoning effect. This research, focusing on SnO 2 as a model …

fr, de, jp (code pays fourni par la source)

H 2 S Sensing with SnO 2 ‐Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations

Tingqiang Yang, Matthias Boepple, Anne Hémeryck, Antoine Jay et autres

Abstract Real‐time detection of toxic and flammable H 2 S remains challenging for cost‐effective semiconducting metal oxide (SMOX) sensors due to the insufficient focus on and inherently poor understanding of the sulfur‐poisoning effect. This research, focusing on SnO 2 as a model …

fr, de, jp (code pays fourni par la source)

SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem

Miha Gunde, Nicolas Salles, Luca Grisanti, Layla Martin‐Samos et autres

Point Group (PG) symmetries play a fundamental role in many aspects of theoretical chemistry and computational materials science. With the objective to automatize the search of PG symmetry operations of generic atomic clusters, we present a new algorithm called Symmetry Operation FInder …

hr, it, fr (code pays fourni par la source)

Exploring potential energy surfaces to reach saddle points above convex regions

Miha Gunde, Antoine Jay, Matic Poberžnik, Nicolas Salles et autres

Saddle points on high-dimensional potential energy surfaces (PES) play a determining role in the activated dynamics of molecules and materials. Building on approaches dating back more than 50 years, many open-ended transition-state search methods have been developed to follow the direction of …

hr, fr, si, it, ca (code pays fourni par la source)

Comparative Study of Collision Cascades and Resulting Displacement Damage in GaN, Si, and Ge

Julien Parize, Thomas Jarrin, Antoine Fées, Damien J. H. Lambert et autres

To assess the sensitivity of microelectronic devices to displacement damage, molecular dynamics simulations of collision cascades in GaN, Si and Ge are performed. We compare results on these three materials using a wide range of data coming from a very large amount …

fr (code pays fourni par la source)

Obituary - Dr. Fuccio Cristiano

Alessandra Alberti, Benjamin P Colombeau, Antonino La Magna, Anne Hémeryck et autres

it, us, fr, es, de (code pays fourni par la source)

Vers de nouvelles technologies spatiales résistantes : les avancées de simulation pour l'électronique durcie face aux radiations

Anne Hémeryck

National audience

fr (code pays fourni par la source)

Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle

Antoine Jay, Normand Mousseau, Nicolas Salles, Miha Gunde et autres

La connaissance des énergies tout au long d’une réaction chimique revêt une importance cruciale pour maîtriser la chimie moderne et les applications en sciences des matériaux. La technique d’activation et de relaxation est une méthode de simulation permettant de caractériser les cinétiques …

fr, it, hr, ca (code pays fourni par la source)

Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit

Nicolas Richard, Damien J. H. Lambert, Neil Rostand, J. Lomonaco et autres

National audience

fr, it (code pays fourni par la source)