Grégory Geneste

Commissariat à l'Énergie Atomique et aux Énergies Alternatives — France

Materials Science · Physical Sciences

31h-index4.8kcitations115works1.32yr avg
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Research Topics

Electronic and Structural Properties of Oxides(37), Ferroelectric and Piezoelectric Materials(30), Advancements in Solid Oxide Fuel Cells(22), High-pressure geophysics and materials(20), Magnetic and transport properties of perovskites and related materials(16)

Publications115 total

Modeling the LSCF Decomposition and Its Impact on the Electrode Performance by a Multi-Scale Modelling Approach Coupling Ab Initio and Electrochemical Simulations
ECS Meeting Abstracts·2025
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials
The Journal of Chemical Physics·2025· 5 citedOpen Access
Hydrogen absorption in intermetallic compounds from first principles
arXiv (Cornell University)·2025Open Access
Machine learning assisted canonical sampling (Mlacs)
Computer Physics Communications·2025Open Access
Synthesis of Laves phase hydrides YFe2H6 and YFe2H7 at high pressure: Reaching a limit of interstitial hydrogen uptake
Journal of Alloys and Compounds·2024· 2 citedOpen Access
Broad-band Optical Properties of Yttrium Hydride
2024· 1 citedOpen Access
Ethane under pressure revisited using x-ray diffraction, Raman spectroscopy, infrared absorption, and <i>ab initio</i> calculations up to 150 GPa
The Journal of Chemical Physics·2024· 1 citedOpen Access
<i>Ab Initio</i> Phase Diagram of Gold in Extreme Conditions
Physical Review Letters·2023· 13 cited
Investigation of the Reaction Mechanisms in La<sub>1-X</sub>Sr<sub>x</sub>Co<sub>1-Y</sub>Fe<sub>y</sub>O<sub>3</sub> Electrode by DFT Calculations
ECS Meeting Abstracts·2023
Investigation of the Reaction Mechanisms in La<sub>1-X</sub>Sr<sub>x</sub>Co<sub>1-Y</sub>Fe<sub>y</sub>O<sub>3</sub> Electrode by DFT Calculations
ECS Transactions·2023Open Access
Terahertz pulse induced second harmonic generation and Kerr effect in the quantum paraelectric <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTaO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Physical review. B./Physical review. B·2023· 19 citedOpen Access
Superionicity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mi>δ</mml:mi><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:math> in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LaH</mml:mi><mml:mn>10</mml:mn></mml:msub></mml:math> superhydride
Physical review. B./Physical review. B·2023· 25 cited
Hole polarons in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LaFeO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Sr</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi>FeO</mml:mi><mml:mrow><mml:mn>3</mml:mn><mml:mo>−</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>: Stability, trapping, mobility, effect of Sr concentration, and oxygen vacancies
Physical review. B./Physical review. B·2023· 8 citedOpen Access
Investigation of the bulk and point defect properties in uranium–plutonium mixed oxides (U,Pu)O2 using DFT+<i>U</i>: Effect of a low americium content
Journal of Applied Physics·2022· 3 cited
The reorientation of protonic defects in barium zirconate: Low-temperature tunneling regime and transition to the adiabatic regime
Solid State Ionics·2022· 3 cited
First-Principle Study of Hole Localization in La<sub>1-X</sub>Sr<sub>x</sub>FeO<sub>3-δ</sub>
ECS Meeting Abstracts·2021
First-Principle Study of Hole Localization in La<sub>1-X</sub>Sr<sub>x</sub>FeO<sub>3-δ</sub>
ECS Transactions·2021· 2 cited
Electrode kinetics of porous Ni-3YSZ cermet operated in fuel cell and electrolysis modes for solid oxide cell application
Electrochimica Acta·2021· 32 citedOpen Access
An Elementary Kinetic Model for the LSCF and LSCF-CGO Electrodes of Solid Oxide Cells: Impact of Operating Conditions and Degradation on the Electrode Response
Journal of The Electrochemical Society·2021· 35 citedOpen Access
High pressure polymorphism of LiBH<sub>4</sub> and of NaBH<sub>4</sub>
RSC Advances·2021· 7 citedOpen Access
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Frequent Co-authors

Brahim Dkhil(11), Guilhem Dezanneau(11), Paul Loubeyre(7), Marc Torrent(6), François Bottin(6), L. Bellaïche(6), Jessica Hermet(6), Charles Paillard(4), Émile Bévillon(4), Bernard Amadon(3), Éric Bousquet(3), Gérald Jomard(3), I. C. Infante(3), Mohamed Mézouar(3), Charles Pépin(3), Agnès Dewaele(3), Xavier Gonze(2), F. Jollet(2), Jordan Bieder(2), Fabien Bruneval(2)