GH
Geoffroy Hautier
cond-mat.mtrl-sciquant-phphysics.comp-phphysics.opticscond-mat.mes-hallDFTphysics.app-phphysics.chem-phcond-mat.str-elcs.LG
On Valency
published · living versionsW_ybfbmdu6·v1 · currentpublished
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
with Lianhua He, Fang Liu, Micael J. T. Oliveira, Miguel A. L. Marques +4
1 version
Preprints & journals
130 papers in the corpus · 2010–2026Chiral Weyl-Kondo semimetallic state through enhanced correlation in CeGaGe2609.32012v3 · Arushi, Kevin Allen, Yuan Fang et al.2026 · 0 citationsarXiv
Understanding the Electronic Structure of Ruthenium Oxides during Redox Cycling with High Energy Resolution X-ray Absorption Spectroscopy.42679189 · Kim, R Soyoung, Paredes Mellone, Oscar A, Vinson, John et al.2026 · 0 citationsThe journal of physical chemistry letters. 2026;17(34):9902-9910
Surface-Induced Valence Tautomerism in a Molecular Europium Adsorbate10.26434/chemrxiv.15007148/v1 · Luis M. Aguirre Quintana, Peter H. Jacobse, Daniel P. Miller et al.2026 · 0 citationsChemRxiv
Evaluating the Structural Basis for Polar Altermagnet Candidate Ca(Ru,Ti)O2606.16181v2 · Akash Saha, Yihuang Xiong, Vladimir A. Stoica et al.2026 · 0 citationsarXiv
A High-Throughput ab initio Database of Harmonic Phonon Properties for Inorganic Crystals10.26434/chemrxiv.15004632/v1 · Hrushikesh Sahasrabuddhe, Jiongzhi Zheng, Changpeng Lin et al.2026 · 0 citationsChemRxiv
Evidence for Thermodynamically Stable "On-Top" Sulfur Divacancy in Monolayer WS2.42630762 · Chen, Weiru, Thomas, John C, Xiong, Yihuang et al.2026 · 1 citationACS nanoscience Au. 2026;6(4):517-522
Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion2605.18219v1 · Wei Chen, Gian-Marco Rignanese, Geoffroy Hautier2026 · 1 citationarXiv
Thin film synthesis of SrZn2P2 with SrI2 post-annealing for enhanced crystallinity and optoelectronic quality2604.26995v1 · Sita Dugu, Shaham Quadir, Christopher P. Muzzillo et al.2026 · 0 citationsarXiv
Long photoexcited carrier lifetime in a stable and earth-abundant zinc polyphosphide2603.18263v2 · Zhenkun Yuan, Genevieve Amobi, Shaham Quadir et al.2026 · 0 citationsarXiv
Discovery of a new weberite-type antiferroelectric: La3NbO72601.04916v2 · Louis Alaerts, Jesse Schimpf, Xinyan Li et al.2026 · 0 citationsarXiv
Silicon T centre hyperfine structure and memory protection schemes2512.16047v1 · Nicholas Brunelle, Joshua Kanaganayagam, Mehdi Keshavarz et al.2025 · 2 citationsarXiv
Entanglement of a nuclear spin qubit register in silicon photonics.41366064 · Song, Hanbin, Zhang, Xueyue, Komza, Lukasz et al.2026 · 8 citationsNature nanotechnology. 2026;21(1):53-57
On The Finetuning of MLIPs Through the Lens of Iterated Maps With BPTT2512.01067v2 · Evan Dramko, Yizhi Zhu, Aleksandar Krivokapic et al.2025 · 0 citationsarXiv
Diffuson-Driven Lattice Thermal Conductivity in Zintl Arsenides: Disrupting Mass-Thermal Conductivity Relation for High Thermoelectric Performance.41201279 · Islam, Md Minhajul, Zheng, Jiongzhi, Pike, Andrew et al.2025 · 7 citationsJournal of the American Chemical Society. 2025;147(46):42883-42893
Strained-Induced Morphological Reconstruction of RuO2(110) Thin-Film Electrocatalysts.41047551 · Som, Jacob, Reese, Austin J, Mitrovic, Luka et al.2025 · 3 citationsJournal of the American Chemical Society. 2025;147(41):37115-37122
Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds2510.00127v2 · Andrew Pike, Zhenkun Yuan, Muhammad Rubaiat Hasan et al.2025 · 0 citationsarXiv
ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs2509.24115v2 · Evan Dramko, Yihuang Xiong, Yizhi Zhu et al.2025 · 0 citationsPhys. Rev. Research 8, 033266 (2026)
First principles and scanning tunneling spectroscopical evidences for thermodynamically stable "on-top" sulfur divacancy in monolayer WS2509.19121v1 · Weiru Chen, John C. Thomas, Yihuang Xiong et al.2025 · 0 citationsarXiv
CaCdP: A Visible-Light Absorbing Zintl Phosphide Stable under Photoelectrochemical Water Oxidation2509.09803v1 · Guillermo L. Esparza, Zhenkun Yuan, Muhammad Rubaiat Hasan et al.2025 · 8 citationsAdv. Energy Mater. 15, 202505089 (2025)
Direct determination of antiferroelectric-to-ferroelectric phase transition pathways in PbZrO with Operando Electron Microscopy2509.07194v1 · Menglin Zhu, Michael Xu, Louis Alaerts et al.2025 · 0 citationsarXiv
Correction: Atomate2: modular workflows for materials science.40837625 · Ganose, Alex M, Sahasrabuddhe, Hrushikesh, Asta, Mark et al.2025 · 0 citationsDigital discovery. 2025;4(9):2639-2640
BaCu4/3Si2/3P2 and BaCu2-(x+y)ZnxSiyP2: Expanding the Semiconducting Landscape in the ThCr2Si2-Type Family.40637861 · Sarkar, Arka, Nepal, Niraj K, Coban, Yagmur et al.2025 · 0 citationsInorganic chemistry. 2025;64(28):14324-14335
Accelerated data-driven materials science with the Materials Project.40610673 · Horton, Matthew K, Huck, Patrick, Yang, Ruo Xi et al.2026 · 311 citationsNature materials. 2025;24(10):1522-1532
Atomate2: modular workflows for materials science.40612629 · Ganose, Alex M, Sahasrabuddhe, Hrushikesh, Asta, Mark et al.2026 · 51 citationsDigital discovery. 2025;4(7):1944-1973
BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics2506.20829v5 · Gideon Kassa, Zhenkun Yuan, Muhammad R. Hasan et al.2025 · 1 citationarXiv
Map of the Zintl AM2Pn2 Compounds: Influence of Chemistry on Stability and Electronic Structure.40656436 · Pike, Andrew, Yuan, Zhenkun, Kassa, Gideon et al.2025 · 14 citationsChemistry of materials : a publication of the American Chemical Society. 2025;37(13):4684-4694
First principles computations of the Stark shift of a defect-bound exciton: the case of the T center in silicon2505.24747v1 · Louis Alaerts, Yihuang Xiong, Sin'ead M. Griffin et al.2025 · 6 citationsarXiv
SCF in \texttt{VASP} for excited-state defect computations: tips and pitfalls2505.04748v1 · Yihuang Xiong, Geoffroy Hautier2025 · 0 citationsarXiv
Experimental and computational insights into CuS-Mg composites for high-performance p-type transparent conducting materials.40018757 · Lie, Stener, Sun, Qingde, Mishra, Pritish et al.2025 · 6 citationsMaterials horizons. 2025;12(9):2911-2921
First-Principles Understanding of Hole Mobility and Intrinsic Transport Mechanisms in Sn(II) Oxides10.26434/chemrxiv-2025-x0hmk · Romain Claes, David Scanlon, Gian-Marco Rignanese et al.2025 · 0 citationsChemRxiv
Identifying high performance spectrally-stable quantum defects in diamond2504.11598v1 · Yihuang Xiong, Yizhi Zhu, Shay McBride et al.2025 · 0 citationsarXiv
Assigning Surface Hole Polaron Configurations of Titanium Oxide Materials to Excited-State Optical Absorptions.40036339 · Boyd, Cassius, McBride, Shay, Paolino, Michael et al.2025 · 12 citationsJournal of the American Chemical Society. 2025;147(13):10981-10991
Colossal Electromechanical Response in Antiferroelectric-based Nanoscale Multilayers.40007069 · Acharya, Megha, Alaerts, Louis, Banyas, Ella et al.2025 · 9 citationsAdvanced materials (Deerfield Beach, Fla.). 2025;37(14):e2419690
Do Small Hole Polarons Form in Bulk Rutile TiO2?39993910 · McBride, Shay, Chen, Wei, Cuk, Tanja et al.2025 · 9 citationsThe journal of physical chemistry letters. 2025;16(9):2333-2339
Optical and Plasmonic Properties of High-Electron-Density Epitaxial and Oxidative Controlled Titanium Nitride Thin Films.40008197 · Chris-Okoro, Ikenna, Cherono, Sheilah, Akande, Wisdom et al.2025 · 9 citationsThe journal of physical chemistry. C, Nanomaterials and interfaces. 2025;129(7):3762-3774
Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead-Free Halide Double Perovskites.39834123 · Wang, Guang, Zheng, Jiongzhi, Xue, Jie et al.2026 · 28 citationsAdvanced science (Weinheim, Baden-Wurttemberg, Germany). 2025;12(10):e2408149
Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI3.41140548 · Zheng, Jiongzhi, Chang, Zheng, Lin, Changpeng et al.2025 · 16 citationsnpj computational materials. 2025;11(1):315
Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study10.26434/chemrxiv-2024-964md · Yasmine Benabed, Diana Dahliah, Mickaël Dollé et al.2024 · 0 citationsChemRxiv
Tracking Water Dissociation on RuO2(110) Using Atomic Force Microscopy and First-Principles Simulations.39513378 · Reese, Austin J, Gelin, Simon, Maalouf, Maria et al.2024 · 26 citationsJournal of the American Chemical Society. 2024;146(46):32080-32087
Do Small Hole Polarons Form in Bulk Rutile TiO?2410.21452v1 · Shay McBride, Wei Chen, Tanja Cuk et al.2024 · 0 citationsarXiv
Computationally Driven Discovery of T Center-like Quantum Defects in Silicon.39466834 · Xiong, Yihuang, Zheng, Jiongzhi, McBride, Shay et al.2024 · 21 citationsJournal of the American Chemical Society. 2024;146(44):30046-30056
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics2410.18421v1 · Lei Zhang, Jan Kloppenburg, Chia-Yi Lin et al.2024 · 8 citationsarXiv
Indistinguishable photons from an artificial atom in silicon photonics.39134534 · Komza, Lukasz, Samutpraphoot, Polnop, Odeh, Mutasem et al.2024 · 51 citationsNature communications. 2024;15(1):6920
Second-harmonic generation tensors from high-throughput density-functional perturbation theory.38992023 · Trinquet, Victor, Naccarato, Francesco, Brunin, Guillaume et al.2024 · 15 citationsScientific data. 2024;11(1):757
Low-Temperature Synthesis of Stable CaZnP Zintl Phosphide Thin Films as Candidate Top Absorbers2406.15637v1 · Shaham Quadir, Zhenkun Yuan, Guillermo Esparza et al.2024 · 17 citationsarXiv
Clamping enables enhanced electromechanical responses in antiferroelectric thin films.38783106 · Pan, Hao, Zhu, Menglin, Banyas, Ella et al.2026 · 48 citationsNature materials. 2024;23(7):944-950
The Defects Genome of Janus Transition Metal Dichalcogenides.38743929 · Sayyad, Mohammed, Kopaczek, Jan, Gilardoni, Carmem M et al.2024 · 28 citationsAdvanced materials (Deerfield Beach, Fla.). 2024;36(30):e2403583
Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS2405.09793v2 · Zhenkun Yuan, Diana Dahliah, Romain Claes et al.2024 · 30 citationsPRX Energy 3 (2024) 033008
Optical transition parameters of the silicon T centre2405.07144v2 · Chloe Clear, Sara Hosseini, Amirhossein AlizadehKhaledi et al.2024 · 1 citationarXiv
Is Ba3In2O6a high-Tcsuperconductor?38657622 · Hensling, F V E, Dahliah, D, Smeaton, M A et al.2024 · 1 citationJournal of physics. Condensed matter : an Institute of Physics journal. 2024;36(31)
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