Geoffroy Hautier

University of California, San Diego — United States

Materials Science · Physical Sciences

67h-index39.9kcitations496works7.12yr avg
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Research Topics

Machine Learning in Materials Science(101), Advancements in Battery Materials(62), X-ray Diffraction in Crystallography(50), Electronic and Structural Properties of Oxides(45), Advanced Battery Materials and Technologies(35)

Publications496 total

CaCd <sub>2</sub> P <sub>2</sub> : A Visible‐Light Absorbing Zintl Phosphide Stable Under Photoelectrochemical Water Oxidation
Advanced Energy Materials·2026· 1 citedOpen Access
Silicon T centre hyperfine structure and memory protection schemes
arXiv (Cornell University)·2025Open Access
Entanglement of a nuclear spin qubit register in silicon photonics
Nature Nanotechnology·2025· 2 cited
Searching for Materials with "Defect-Tolerance" Combining High-Throughput Computational Screening and Experiments
ECS Meeting Abstracts·2025
Defect-Induced Instability of Single-Crystal IrO <sub>2</sub> Electrocatalyst for Water-Splitting
ECS Meeting Abstracts·2025
Atomistic Understanding of Hydrogen Coverage on RuO <sub>2</sub> (110) Surfaces Under Electrochemical Conditions from a <i>b initio</i> Statistical Thermodynamics
ECS Meeting Abstracts·2025
Diffuson-Driven Lattice Thermal Conductivity in Zintl Arsenides: Disrupting Mass-Thermal Conductivity Relation for High Thermoelectric Performance
Journal of the American Chemical Society·2025Open Access
Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI3
npj Computational Materials·2025· 2 citedOpen Access
Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb<sub>2</sub>S<sub>3</sub>
Advanced Functional Materials·2025· 1 citedOpen Access
Cold Working and Annealing Enhanced Cyclic Thermal Stability of Native Oxide Solar Thermal Absorbers on a FeMnNiAlCr High Entropy Alloy
High Entropy Alloys & Materials·2025
Strained-Induced Morphological Reconstruction of RuO<sub>2</sub>(110) Thin-Film Electrocatalysts
Journal of the American Chemical Society·2025
First principles and scanning tunneling spectroscopical evidences for thermodynamically stable "on-top" sulfur divacancy in monolayer WS$_{2}$
arXiv (Cornell University)·2025Open Access
Direct determination of antiferroelectric-to-ferroelectric phase transition pathways in PbZrO$_3$ with Operando Electron Microscopy
arXiv (Cornell University)·2025Open Access
First-principles computations of the Stark shift of a defect-bound exciton: The case of the T center in silicon
Physical review. B./Physical review. B·2025· 1 cited
Effects of Cold Working and Annealing on the Microstructures Evolution and Oxidation Mechanisms of FeMnNiAlCr High Entropy Alloys for Solar Thermal Applications
High Entropy Alloys & Materials·2025· 1 cited
BaCu<sub>4/3</sub>Si<sub>2/3</sub>P<sub>2</sub> and BaCu<sub>2–(<i>x</i>+<i>y</i>)</sub>Zn<sub><i>x</i></sub>Si<sub><i>y</i></sub>P<sub>2</sub>: Expanding the Semiconducting Landscape in the ThCr<sub>2</sub>Si<sub>2</sub>-Type Family
Inorganic Chemistry·2025
Accelerated data-driven materials science with the Materials Project
Nature Materials·2025· 85 citedOpen Access
BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics
arXiv (Cornell University)·2025· 1 citedOpen Access
Map of the Zintl AM<sub>2</sub>Pn<sub>2</sub> Compounds: Influence of Chemistry on Stability and Electronic Structure
Chemistry of Materials·2025· 4 citedOpen Access
Screening and Synthesis of Metal Phosphides as Novel Materials for Thin-Film Solar Absorbers
2025
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Frequent Co-authors

Anubhav Jain(21), Gerbrand Ceder(21), Shyue Ping Ong(14), Gian‐Marco Rignanese(14), Kristin A. Persson(11), Charles Moore(7), G. Jeffrey Snyder(7), Xavier Gonze(6), Francesco Ricci(5), Guido Petretto(5), Anna Miglio(5), Jin Suntivich(5), Wei Chen(4), Zachary M. Gibbs(4), Darrell G. Schlom(4), Hailong Chen(4), William D. Richards(3), Dan Gunter(3), Christopher C. Fischer(3), Tim Mueller(3)