Publications

X Author: Geoffroy Hautier

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(link is external)

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(link is external)
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. DOI(link is external)

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. DOI(link is external)
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(link is external)

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. DOI(link is external)
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). DOI(link is external)
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. DOI(link is external)
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). DOI(link is external)

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(link is external)
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(link is external)
Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M. Gibbs, Hong Zhu, Mark 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. DOI(link is external)
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(link is external)
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 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. DOI(link is external)

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(link is external)
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. DOI(link is external)

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(link is external)
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(link is external)
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(link is external)
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(link is external)
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(link is external)

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(link is external)
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(link is external)
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(link is external)
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(link is external)