2026

Journal articles

Abdulgaffar Abdurrazaq, Ruggero Lot, Antoine Jay, Gabriela Herrero-Saboya, Nicolas Richard, et al.. An Accurate Alternative to Hybrid Functionals for Germanium: DFT+α. Journal of Physical Chemistry C, 2026, ⟨10.1021/acs.jpcc.5c05816⟩. ⟨hal-05451056⟩

Vincent Goiffon, Clémentine Durnez, Antoine Jay, Ali Jouni, Vera Kharchenkova, et al.. Gamma-Ray Induced Displacement Damage in Silicon Microvolumes: Single Defect Generation Rate and Random Telegraph Signal. IEEE Transactions on Nuclear Science, In press, pp.1-1. ⟨10.1109/TNS.2025.3648295⟩. ⟨hal-05524421⟩

2025

Journal articles

Tingqiang Yang, Matthias Boepple, Anne Hémeryck, Antoine Jay, Sara Karwounopoulos, et al.. H 2 S Sensing with SnO 2 ‐Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations. Angewandte Chemie International Edition, 2025, 7 (4), pp.1213-1221. ⟨10.1002/anie.202504696⟩. ⟨hal-05054151⟩

Conference papers

Maria Bolino, Layla Martin-Samos, C. Inguimbert, Anne Hémeryck, Thomas Jarrin, et al.. The role of Self-Interaction in detecting defects in irradiated semiconductors. ICTP-IAEA-MAMBA School on Materials Irradiation, Feb 2025, Rennes, France. ⟨hal-05030998⟩

Adrien Hellier, Antoine Jay, Nicolas Richard, Anne Hémeryck, Thomas Jarrin. Using Machine Learning Potentials to describe collision cascades phenomena in Germanium. 2025 MRS Spring Meeting & Exhibit, Apr 2025, Seattle, United States. ⟨hal-05056362⟩

Other documents

Maria Bolino, Layla Martin-Samos, Christophe Inguimbert, Anne Hémeryck, Nicolas Richard, et al.. Quantifying electronic localization induced by defects: implementation of normalized self-interaction in Quantum ESPRESSO. Psi-k conference, Aug 2025, Lausanne, Switzerland. 2025. ⟨hal-05267325⟩

2024

Journal articles

Julien Parize, Thomas Jarrin, Antoine Fées, Damien Lambert, Antoine Jay, et al.. Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge. IEEE Transactions on Nuclear Science, 2024, 71 (8), pp.1461 - 1469. ⟨10.1109/tns.2024.3380674⟩. ⟨hal-04542795⟩

M. Gunde, A. Jay, M. Poberžnik, N. Salles, N. Richard, et al.. Exploring potential energy surfaces to reach saddle points above convex regions. The Journal of Chemical Physics, 2024, 160 (23), pp.232501. ⟨10.1063/5.0210097⟩. ⟨hal-04671363⟩

2023

Journal articles

P.L. Julliard, A. Johnsson, N. Zographos, R. Demoulin, Richard Monflier, et al.. Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework. Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩. ⟨hal-03867418⟩

Matic Poberžnik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, et al.. Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm. Computer Physics Communications, In press, ⟨10.2139/ssrn.4360939⟩. ⟨hal-04238051⟩

Dima Sadek, Antoine Jay, Jihan El Hila, Quentin Gravelier, Alexandre Arnoult, et al.. Growth of BiSb on GaAs (001) and (111)A surfaces: A joint experimental and theoretical study. Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩. ⟨hal-04017077⟩

César Jara Donoso, Antoine Jay, Julien Lam, Jonas Müller, Guilhem Larrieu, et al.. A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process. Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩. ⟨hal-04104341⟩

Antoine Jay, Normand Mousseau, Nicolas Salles, Miha Gunde, Matic Poberžnik, et al.. Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle. Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩. ⟨hal-04467976⟩

Nicolas Richard, Damien Lambert, Neil Rostand, J. Lomonaco, Julien Parize, et al.. Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit. Chocs, 2023, 53, pp.15. ⟨hal-04486870⟩

Antoine Jay, Olivier Hardouin Duparc, Jelena Sjakste, Nathalie Vast. Theoretical Raman spectrum of boron carbide B4.3C under pressure. Acta Materialia, 2023, 255, pp.119085. ⟨10.1016/j.actamat.2023.119085⟩. ⟨hal-04294014⟩

Conference papers

Antoine Jay, C. Mesnard, I. Nicholson, R. Helleboid, G. Mugny, et al.. Quantum Modeling of Semiconductors Leakage Currents Induced by Defects. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD 2023), Sep 2023, Kobe, Japan. pp.141-144, ⟨10.23919/SISPAD57422.2023.10319491⟩. ⟨hal-04863172⟩

Other documents

Abdulgaffar Abdurrazaq, Ruggero Lot, Gabriela Herrero-Saboya, Antoine Jay, Stefano De Gironcoli, et al.. Investigaton of Jahn-Teller effects in germanium self-interstitials Insights from DFT+α. European Materials Research Society, May 2023, Strasbourg, France. 2023. ⟨hal-05422864⟩

2022

Journal articles

Guido Roma, Antoine Jay, Nathalie Vast, Olivier Hardouin Duparc, Gaelle Gutierrez. Reply to "Comment on 'Understanding first order Raman spectra of boron carbides across the homogeneity range'". Physical Review Materials, 2022, 6 (1), pp.016602. ⟨10.1103/PhysRevMaterials.6.016602⟩. ⟨cea-03573786⟩

Amrita Chakraborti, Antoine Jay, Olivier Hardouin Duparc, Jelena Sjakste, Keevin Béneut, et al.. Boron carbide under torsional deformation: evidence of the formation of chain vacancies in the plastic regime. Acta Materialia, 2022, 226, pp.117553. ⟨10.1016/j.actamat.2021.117553⟩. ⟨hal-03849417⟩

Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberžnik, Layla Martin- Samos, et al.. Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces. Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩. ⟨hal-03640786⟩

2021

Journal articles

Guido Roma, Kevin Gillet, Antoine Jay, Nathalie Vast, Gaelle Gutierrez. Understanding first order Raman spectra of boron carbides across the whole stoichiometry range. Physical Review Materials, 2021, 5, pp.063601. ⟨10.1103/PhysRevMaterials.5.063601⟩. ⟨cea-03719992⟩

Thomas Jarrin, Antoine Jay, Nicolas Richard, Anne Hémeryck. Coping with the stochasticity of collision cascades in Molecular Dynamics simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2021, 500-501, pp.1-9. ⟨10.1016/j.nimb.2021.02.015⟩. ⟨hal-03287083⟩

Conference papers

Pierre-Louis Julliard, Antoine Jay, Miha Gunde, Nicolas Salles, Frederic Monsieur, et al.. Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩. ⟨hal-03366600⟩

Antoine Jay, Anne Hémeryck, Fuccio Cristiano, Denis Rideau, Pierre-Louis Julliard, et al.. Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.128-132, ⟨10.1109/SISPAD54002.2021.9592553⟩. ⟨hal-03366621⟩

2020

Journal articles

Thomas Jarrin, Antoine Jay, Anne Hémeryck, Nicolas Richard. Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2020, 485, pp.1-9. ⟨10.1016/j.nimb.2020.09.025⟩. ⟨hal-03005515⟩

Antoine Jay, Christophe Huet, Nicolas Salles, Miha Gunde, Layla Martin-Samos, et al.. Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩. ⟨hal-02918136⟩

Thomas Jarrin, Antoine Jay, Mélanie Raine, Normand Mousseau, Anne Hémeryck, et al.. Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure. IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩. ⟨hal-02469532⟩

G Herrero-Saboya, L. Martin-Samos, Antoine Jay, Anne Hémeryck, N. Richard. A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion. Journal of Applied Physics, 2020, 127 (8), pp.085703. ⟨10.1063/1.5140724⟩. ⟨hal-02492335⟩

2019

Journal articles

Antoine Jay, Olivier Hardouin Duparc, Jelena Sjakste, Nathalie Vast. Theoretical phase diagram of boron carbide from ambient to high pressure and temperature. Journal of Applied Physics, 2019, 125 (18), pp.185902. ⟨10.1063/1.5091000⟩. ⟨hal-02302703⟩

2018

Journal articles

Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin-Samos, Melanie Raine, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties. IEEE Transactions on Nuclear Science, 2018, 65 (2), pp.724-731. ⟨10.1109/TNS.2018.2790843⟩. ⟨hal-01685608⟩

2017

Journal articles

Antoine Jay, Melanie Raine, Nicolas Richard, Normand Mousseau, Vincent Goiffon, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure. IEEE Transactions on Nuclear Science, 2017, 64 (1), pp.141-148. ⟨10.1109/TNS.2016.2628089⟩. ⟨hal-01407740⟩

Conference papers

Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin-Samos, Melanie Raine, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties. IEEE Nuclear and Space Radiation Effects Conference, Jul 2017, New Orleans, United States. ⟨hal-01685635⟩

2016

Journal articles

Melanie Raine, Antoine Jay, Nicolas Richard, Vincent Goiffon, Sylvain Girard, et al.. Simulation of Single Particle Displacement Damage in Silicon - Part I: Global Approach and Primary Interaction Simulation. IEEE Transactions on Nuclear Science, 2016, 64 (1), pp.133 - 140. ⟨10.1109/TNS.2016.2615133⟩. ⟨hal-01528164⟩

Conference papers

Melanie Raine, Nicolas Richard, Antoine Jay, Vincent Goiffon, Sylvain Girard, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part I: Global Approach and Primary Interaction Simulation. 2016 IEEE Nuclear and Space Radiation Effects Conference (NSREC 2016), Jul 2016, Portland, United States. ⟨hal-01528225⟩