Publications

X Author: Geoffroy Hautier X Term: Applied Energy Materials Group

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. DOI

2019

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). DOI
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. 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. DOI

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. 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. DOI
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. DOI

2017

Pöhls, Jan-Hendrik, Alireza Faghaninia, Guido Petretto, Umut Aydemir, Francesco Ricci, Guodong Li, Max Wood, Saneyuki Ohno, Geoffroy Hautier, G. 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. DOI
Ricci, Francesco, Wei Chen, Umut Aydemir, G. 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). DOI
Faghaninia, Alireza, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G. 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. DOI
Gibbs, Zachary M, Francesco Ricci, Guodong Li, Hong Zhu, Kristin A Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. G Jeffrey Snyder."Effective mass and Fermi surface complexity factor from ab initio band structure calculations."npj Computational Materials 3.1 (2017). DOI

2016

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. DOI
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. DOI
Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M Gibbs, Hong Zhu, Mark D Asta, G. 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. DOI
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). DOI
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. 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. DOI

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. DOI
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. 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. DOI

2013

Jain, Anubhav, Ivano E Castelli, Geoffroy Hautier, David H Bailey, and Karsten W Jacobsen."Performance of genetic algorithms in search for water splitting perovskites."Journal of Materials Science 48.19 (2013) 6519-6534. DOI
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). DOI
Hautier, Geoffroy, Anubhav Jain, and Tim Mueller."Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals."Chemistry of Materials 25.10 (2013) 2064-2074. DOI
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. DOI
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. DOI

2012

Hautier, Geoffroy, Anubhav Jain, and Shyue P Ong."From the computer to the laboratory: materials discovery and design using first-principles calculations."Journal of Materials Science 47.21 (2012) 7317-7340. DOI
Jain, Anubhav, Geoffroy Hautier, Charles J Moore, Byoungwoo Kang, Jinhyuk Lee, Hailong Chen, Nancy Twu, and Gerbrand Ceder."A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries."Journal of The Electrochemical Society 159.5 (2012) A622-A633. DOI
Chen, Hailong, Geoffroy Hautier, Anubhav Jain, Charles J Moore, Byoungwoo Kang, Robert E Doe, Lijun Wu, Yime Zhu, Yuanzhi Tang, and Gerbrand Ceder."Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally."Chemistry of Materials 24 (2012) 2009-2016. DOI
Hautier, Geoffroy, Shyue P Ong, Anubhav Jain, Charles J Moore, and Gerbrand Ceder."Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability."Physical Review B 85 (2012) 155208-155208. DOI