Geoffroy Hautier
Publications
Viewing 25 of 38 publications
2017
Metal phosphides as potential thermoelectric materials." Journal of Materials Chemistry C 5.47 (2017) 12441–12456.
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, , , , , , and . "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.
, , , , , , , , and . "Effective mass and Fermi surface complexity factor from ab initio band structure calculations." npj Computational Materials 3.1 (2017).
, , , , , , , , and . "2018
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.
, , , , , , , , , , , , , and . "High-throughput density-functional perturbation theory phonons for inorganic materials." Scientific Data 5 (2018) 180065.
, , , , , , , , , and . "2019
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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2020
The Abinitproject: Impact, environment and recent developments." Computer Physics Communications 248 (2020) 107042.
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , and . "2015
FireWorks: a dynamic workflow system designed for high-throughput applications." Concurrency and Computation: Practice and Experience 27.17 (2015) 5037–5059.
, , , , , , , , , , , and . "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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The thermodynamic scale of inorganic crystalline metastability." Science Advances 2.11 (2016) e1600225.
, , , , , , , , and . "Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment." Journal of Materials Chemistry C 4.20 (2016) 4414–4426.
, , , , , , , , , , , , , and . "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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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.
, , , , , , , , , , , , , , , , and . "2011
A high-throughput infrastructure for density functional theory calculations." Computational Materials Science 50 (2011) 2295–2310.
, , , , , , , and . "Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials." Energy & Environmental Science 4 (2011) 3680–3688.
, , , , , , , and . "Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing." Chemistry of Materials 23.17 (2011) 3854–3862.
, , , and . "Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material." Journal of The Electrochemical Society 158.3 (2011) A309-A309.
, , , , , and . "2013
First principles high throughput screening of oxynitrides for water-splitting photocatalysts." Energy & Environmental Science 6.1 (2013) 157–168.
, , , , and . "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis." Computational Materials Science 68 (2013) 314–319.
, , , , , , , , , and . "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).
, , , , , , , , , , and . "2010
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations." Electrochemistry Communications 12.3 (2010) 427–430.
, , , , and . "2012
Improved Capacity Retention for LiVO2 by Cr Substitution." Journal of the Electrochemical Society 160.2 (2012) A279-A284.
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