Geoffroy Hautier

Publications

Viewing 25 of 38 publications

2017

Pöhls, Jan-Hendrik, Alireza Faghaninia, Guido Petretto, Umut Aydemir, Francesco Ricci, Guodong Li, Max Wood, Saneyuki Ohno, Geoffroy Hautier, G Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Mary Anne White. "Metal phosphides as potential thermoelectric materials." Journal of Materials Chemistry C 5.47 (2017) 12441–12456.

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Ricci, Francesco, Wei Chen, Umut Aydemir, G Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Geoffroy Hautier. "An ab initio electronic transport database for inorganic materials." Scientific Data 4.1 (2017).

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Faghaninia, Alireza, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G Jeffrey Snyder, Geoffroy Hautier, and Anubhav Jain. "A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS ₃) and related substitutions." Physical Chemistry Chemical Physics 19.9 (2017) 6743–6756.

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Gibbs, Zachary M, Francesco Ricci, Guodong Li, Hong Zhu, Kristin A Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G Jeffrey Snyder. "Effective mass and Fermi surface complexity factor from ab initio band structure calculations." npj Computational Materials 3.1 (2017).

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2018

Pöhls, Jan-Hendrik, Zhe Luo, Umut Aydemir, Jon-Paul Sun, Shiqiang Hao, Jiangang He, Ian G Hill, Geoffroy Hautier, Anubhav Jain, Xiaoqin Zeng, Chris Wolverton, G Jeffrey Snyder, Hong Zhu, and Mary Anne White. "First-principles calculations and experimental studies of XYZ₂ thermoelectric compounds: detailed analysis of van der Waals interactions." Journal of Materials Chemistry A 6.40 (2018) 19502–19519.

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Petretto, Guido, Shyam S Dwaraknath, Henrique P.C Miranda, Donald Winston, Matteo Giantomassi, Michiel J van Setten, Xavier Gonze, Kristin A Persson, Geoffroy Hautier, and Gian-Marco Rignanese. "High-throughput density-functional perturbation theory phonons for inorganic materials." Scientific Data 5 (2018) 180065.

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2019

Kuo, Jimmy Jiahong, Umut Aydemir, Jan-Hendrik Pöhls, Fei Zhou, Guodong Yu, Alireza Faghaninia, Francesco Ricci, Mary Anne White, Gian-Marco Rignanese, Geoffroy Hautier, Anubhav Jain, and G Jeffrey Snyder. "Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides." Journal of Materials Chemistry A 7.6 (2019) 2589–2596.

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Waroquiers, David, Janine George, Matthew Horton, Stephan Schenk, Kristin A Persson, Gian-Marco Rignanese, Xavier Gonze, and Geoffroy Hautier. "ChemEnv : A Fast and Robust Coordination Environment Identification Too." (2019).

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2020

Gonze, Xavier, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A.L Marques, Alexandre Martin, Cyril Martins, Henrique P.C Miranda, Francesco Naccarato, Kristin A Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J van Setten, Benoit Van Troeye, Matthieu J Verstraete, Gilles Zérah, and Josef W Zwanziger. "The Abinitproject: Impact, environment and recent developments." Computer Physics Communications 248 (2020) 107042.

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2015

Jain, Anubhav, Shyue Ping Ong, Wei Chen, Bharat Medasan, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A Persson. "FireWorks: a dynamic workflow system designed for high-throughput applications." Concurrency and Computation: Practice and Experience 27.17 (2015) 5037–5059.

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Zhu, Hong, Geoffroy Hautier, Umut Aydemir, Zachary M Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pöhls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark D Asta, G Jeffrey Snyder, Kristin A Persson, and Gerbrand Ceder. "Computational and experimental investigation of TmAgTe ₂ and XYZ ₂ compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening." Journal of Materials Chemistry C 3.40 (2015) 10554–10565.

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2016

Sun, Wenhao, Stephen T Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D Richards, Anthony C Gamst, Kristin A Persson, and Gerbrand Ceder. "The thermodynamic scale of inorganic crystalline metastability." Science Advances 2.11 (2016) e1600225.

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Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M Gibbs, Hong Zhu, Mark D Asta, G Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin A Persson, and Anubhav Jain. "Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment." Journal of Materials Chemistry C 4.20 (2016) 4414–4426.

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Jain, Anubhav, Geoffroy Hautier, Shyue Ping Ong, and Kristin A Persson. "New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract." Journal of Materials Research 31.8 (2016) 977–994.

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Petousis, Ioannis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D Schladt, Kristin A Persson, and Fritz B Prinz. "Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index." Physical Review B 93.11 (2016).

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Aydemir, Umut, Jan-Hendrik Pöhls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark D Asta, Gerbrand Ceder, Mary Anne White, Kristin A Persson, Anubhav Jain, and G Jeffrey Snyder. "YCuTe ₂ : a member of a new class of thermoelectric materials with CuTe ₄ -based layered structure." Journal of Materials Chemistry A 4.7 (2016) 2461–2472.

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2011

Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Shyue P Ong, Christopher C Fischer, Tim Mueller, Kristin A Persson, and Gerbrand Ceder. "A high-throughput infrastructure for density functional theory calculations." Computational Materials Science 50 (2011) 2295–2310.

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Ong, Shyue P, Vincent L Chevrier, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Sangtae Kim, XiaoHui Ma, and Gerbrand Ceder. "Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials." Energy & Environmental Science 4 (2011) 3680–3688.

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Mueller, Tim, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder. "Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing." Chemistry of Materials 23.17 (2011) 3854–3862.

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Kim, Jae C, Charles J Moore, Byoungwoo Kang, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder. "Synthesis and Electrochemical Properties of Monoclinic LiMnBO₃ as a Li Intercalation Material." Journal of The Electrochemical Society 158.3 (2011) A309-A309.

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2013

Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin A Persson, and Gerbrand Ceder. "First principles high throughput screening of oxynitrides for water-splitting photocatalysts." Energy & Environmental Science 6.1 (2013) 157–168.

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Ong, Shyue P, William D Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L Chevrier, Kristin A Persson, and Gerbrand Ceder. "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis." Computational Materials Science 68 (2013) 314–319.

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Jain, Anubhav, Shyue P Ong, Geoffroy Hautier, Wei Chen, William D Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A Persson. "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).

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2010

Ong, Shyue P, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, and Gerbrand Ceder. "Thermal stabilities of delithiated olivine MPO₄ (M=Fe, Mn) cathodes investigated using first principles calculations." Electrochemistry Communications 12.3 (2010) 427–430.

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2012

Ma, XiaoHui, Geoffroy Hautier, Anubhav Jain, Robert E Doe, and Gerbrand Ceder. "Improved Capacity Retention for LiVO₂ by Cr Substitution." Journal of the Electrochemical Society 160.2 (2012) A279-A284.

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