List of works - Geoffroy Hautier

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

scientific article published on 17 February 2017

A high-throughput infrastructure for density functional theory calculations

ABINIT: Overview and focus on selected capabilities

scientific article published on 01 March 2020

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

scholarly article in Physical Review B, vol. 89 no. 6, February 2014

An ab initio electronic transport database for inorganic materials

scientific article

Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

scientific article published in 2022

Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index

scholarly article in Physical Review B, vol. 93 no. 11, March 2016

ChemEnv: a fast and robust coordination environment identification tool

scientific article published on 21 July 2020

Combining phonon accuracy with high transferability in Gaussian approximation potential models

scientific article published on 01 July 2020

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

article

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

article published in 2015

Computed electronic and optical properties of SnO2 under compressive stress

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

scholarly article published in Journal of Materials Chemistry C

Data mined ionic substitutions for the discovery of new compounds

scientific article

Data mining approaches to high-throughput crystal structure and compound prediction

scientific article

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Engineering half-Heusler thermoelectric materials using Zintl chemistry

FireWorks: a dynamic workflow system designed for high-throughput applications

First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

First-principles study of iron oxyfluorides and lithiation of FeOF

article

Formation enthalpies by mixing GGA and GGA+Ucalculations

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

From the computer to the laboratory: materials discovery and design using first-principles calculations

article by Geoffroy Hautier et al published 10 May 2012 in Journal of Materials Science

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

High-Throughput Identification of Electrides from All Known Inorganic Materials

High-throughput density-functional perturbation theory phonons for inorganic materials.

scientific article

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

scholarly article in Physical Review B, vol. 89 no. 13, April 2014

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Identification and design principles of low hole effective mass p-type transparent conducting oxides

scientific article published on January 2013

Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(110).

scientific article published on 9 February 2017

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

Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries

scientific article (publication date: 25 January 2011)

Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites

scientific article published on 22 May 2017

Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states. ⬇️

scientific article published on 31 March 2015

Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis

scientific article published on 10 December 2018

Metal phosphides as potential thermoelectric materials

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

article by Anubhav Jain et al published April 2016 in Journal of Materials Research

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021

Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals

Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy

article published in 2016

Performance of genetic algorithms in search for water splitting perovskites

scholarly article by Anubhav Jain et al published 24 May 2013 in Journal of Materials Science

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

article

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

scientific article published on February 2015

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)

Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries

article by Hailong Chen et al published 11 July 2013 in Chemistry of Materials

Sr3CrN3: A New Electride with a Partially Filled d-Shell Transition Metal

scientific article published on 28 June 2019

Statistical Analysis of Coordination Environments in Oxides

Structural design principles for low hole effective mass s-orbital-based p-type oxides

Synthesis, computed stability, and crystal structure of a new family of inorganic compounds: carbonophosphates

scientific article

The Limited Predictive Power of the Pauling Rules

scientific article published on 17 February 2020

The Thermoelectric Properties of n-Type Bismuth Telluride: Bismuth Selenide Alloys Bi2Te3-x Se x

scientific article published on 31 March 2020

The thermodynamic scale of inorganic crystalline metastability

scientific article

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

article by Shyue Ping Ong et al published March 2010 in Electrochemistry Communications

Thinking Like a Chemist: Intuition in Thermoelectric Materials

scientific article published on 25 April 2016

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries

scientific article

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

scholarly article by Shyue Ping Ong et al published 2011 in Energy and Environmental Science

List of works by Geoffroy Hautier

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

A high-throughput infrastructure for density functional theory calculations

ABINIT: Overview and focus on selected capabilities

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

An ab initio electronic transport database for inorganic materials

Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index

ChemEnv: a fast and robust coordination environment identification tool

Combining phonon accuracy with high transferability in Gaussian approximation potential models

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

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Computed electronic and optical properties of SnO2 under compressive stress

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Data mined ionic substitutions for the discovery of new compounds

Data mining approaches to high-throughput crystal structure and compound prediction

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Engineering half-Heusler thermoelectric materials using Zintl chemistry

FireWorks: a dynamic workflow system designed for high-throughput applications

First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

First-principles study of iron oxyfluorides and lithiation of FeOF

Formation enthalpies by mixing GGA and GGA+Ucalculations

From the computer to the laboratory: materials discovery and design using first-principles calculations

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

High-Throughput Identification of Electrides from All Known Inorganic Materials

High-throughput density-functional perturbation theory phonons for inorganic materials.

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Identification and design principles of low hole effective mass p-type transparent conducting oxides

Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(110).

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

Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries

Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites

Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states. ⬇️

Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis

Metal phosphides as potential thermoelectric materials

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

OPTIMADE, an API for exchanging materials data

Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals

Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy

Performance of genetic algorithms in search for water splitting perovskites

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)

Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries

Sr3CrN3: A New Electride with a Partially Filled d-Shell Transition Metal

Statistical Analysis of Coordination Environments in Oxides

Structural design principles for low hole effective mass s-orbital-based p-type oxides

Synthesis, computed stability, and crystal structure of a new family of inorganic compounds: carbonophosphates

The Limited Predictive Power of the Pauling Rules

The Thermoelectric Properties of n-Type Bismuth Telluride: Bismuth Selenide Alloys Bi2Te3-x Se x

The thermodynamic scale of inorganic crystalline metastability

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

Thinking Like a Chemist: Intuition in Thermoelectric Materials

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure