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Geoffroy Hautier
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Journal Articles

First-principles study of defects and doping limits in CaO

Zhenkun Yuan, Geoffroy Hautier
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 232101 (2024)
https://doi.org/10.1063/5.0211707
Published: June 2024
View article titled, First-principles study of defects and doping limits in CaO
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Journal Articles

Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles

Wei Chen, Gian-Marco Rignanese, Jifeng Liu, Geoffroy Hautier
Journal: Journal of Applied Physics
J. Appl. Phys. 135, 114502 (2024)
https://doi.org/10.1063/5.0187006
Published: March 2024
View article titled, Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles
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Journal Articles

Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping

Felix V. E. Hensling, Diana Dahliah, Prabin Dulal, Patrick Singleton, Jiaxin Sun, Jürgen Schubert, Hanjong Paik, Indra Subedi, Biwas Subedi, Gian-Marco Rignanese, Nikolas J. Podraza, Geoffroy Hautier, Darrell G. Schlom
Journal: APL Materials
APL Mater. 9, 051113 (2021)
https://doi.org/10.1063/5.0049334
Published: May 2021
View article titled, Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping
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Journal Articles

Combining phonon accuracy with high transferability in Gaussian approximation potential models

Janine George, Geoffroy Hautier, Albert P. Bartók, Gábor Csányi, Volker L. Deringer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044104 (2020)
https://doi.org/10.1063/5.0013826
Published: July 2020
View article titled, Combining phonon accuracy with high transferability in Gaussian approximation potential models
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Journal Articles

ABINIT: Overview and focus on selected capabilities

Aldo H. Romero, Douglas C. Allan, Bernard Amadon, Gabriel Antonius, Thomas Applencourt, Lucas Baguet, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Fabien Bruneval, Guillaume Brunin, Damien Caliste, Michel Côté, Jules Denier, Cyrus Dreyer, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, François Jollet, Gérald Jomard, Alexandre Martin, Henrique P. C. Miranda, Francesco Naccarato, Guido Petretto, Nicholas A. Pike, Valentin Planes, Sergei Prokhorenko, Tonatiuh Rangel, Fabio Ricci, Gian-Marco Rignanese, Miquel Royo, Massimiliano Stengel, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Julia Wiktor, Josef W. Zwanziger, Xavier Gonze
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 124102 (2020)
https://doi.org/10.1063/1.5144261
Published: March 2020
View article titled, ABINIT: Overview and focus on selected capabilities
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Journal Articles

Prediction of new battery materials based on ab initio computations

Geoffroy Hautier
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1765, 020009 (2016)
https://doi.org/10.1063/1.4961901
Published: August 2016
View article titled, Prediction of new battery materials based on <em>ab initio</em> computations
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Journal Articles

Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study

Viet-Anh Ha, David Waroquiers, Gian-Marco Rignanese, Geoffroy Hautier
Journal: Applied Physics Letters
Appl. Phys. Lett. 108, 201902 (2016)
https://doi.org/10.1063/1.4950803
Published: May 2016
View article titled, Influence of the “second gap” on the transparency of transparent conducting oxides: An <em>ab initio</em> study
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Includes: Supplementary data
Journal Articles

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson
Journal: APL Materials
APL Mater. 1, 011002 (2013)
https://doi.org/10.1063/1.4812323
Published: July 2013
View article titled, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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