The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
Electron-phonon interactions from first principles
F Giustino - Reviews of Modern Physics, 2017 - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
Machine learning a general-purpose interatomic potential for silicon
The success of first-principles electronic-structure calculation for predictive modeling in
chemistry, solid-state physics, and materials science is constrained by the limitations on …
chemistry, solid-state physics, and materials science is constrained by the limitations on …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …
A machine learning approach for the prediction of formability and thermodynamic stability of single and double perovskite oxides
Perovskite oxides continue to attract huge interest due to their fascinating and wide-ranging
properties for diverse applications. The tunability of these properties may be further …
properties for diverse applications. The tunability of these properties may be further …
Predictions of new perovskite compounds by combining machine learning and density functional theory
PV Balachandran, AA Emery, JE Gubernatis… - Physical Review …, 2018 - APS
We apply machine learning (ML) methods to a database of 390 experimentally reported
ABO 3 compounds to construct two statistical models that predict possible new perovskite …
ABO 3 compounds to construct two statistical models that predict possible new perovskite …
High-throughput density-functional perturbation theory phonons for inorganic materials
The knowledge of the vibrational properties of a material is of key importance to understand
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …
[HTML][HTML] An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
Summary The layered compound Mg 3 Sb 2 exhibits low lattice thermal conductivity
comparable with PbTe and Bi 2 Te 3, despite its low density and simple structure. To explain …
comparable with PbTe and Bi 2 Te 3, despite its low density and simple structure. To explain …
Temperature dependence of the electronic structure of semiconductors and insulators
S Poncé, Y Gillet, J Laflamme Janssen… - The Journal of …, 2015 - pubs.aip.org
The renormalization of electronic eigenenergies due to electron-phonon coupling
(temperature dependence and zero-point motion effect) is sizable in many materials with …
(temperature dependence and zero-point motion effect) is sizable in many materials with …
SnP3: A Previously Unexplored Two-Dimensional Material
We predict SnP3 to be an easily exfoliable and dynamically stable two-dimensional (2D)
material with thickness-dependent electronic properties. On the basis of density functional …
material with thickness-dependent electronic properties. On the basis of density functional …