Predictions of new ABO3 perovskite compounds by combining machine learning and density functional theory

Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods

(2017) Fleur Legrain et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Learning from data to design functional materials without inversion symmetry

(2017) Prasanna V. Balachandran et al.   Nature Communications

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

(2017) Antoine A. Emery et al.   Scientific Data

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

(2016) Antoine A. Emery et al.   CHEMISTRY OF MATERIALS

Pb2MnTeO6 Double Perovskite: An Antipolar Anti-ferromagnet

(2016) Maria Retuerto et al.   INORGANIC CHEMISTRY

Intrinsic ferroelectric switching from first principles

(2016) Shi Liu et al.   NATURE

The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

(2016) Henning Glawe et al.   NEW JOURNAL OF PHYSICS

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Structure classification and melting temperature prediction in octet AB solids via machine learning

(2015) G. Pilania et al.   PHYSICAL REVIEW B

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Ionic transport in hybrid lead iodide perovskite solar cells

(2015) Christopher Eames et al.   Nature Communications

Materials Prediction via Classification Learning

(2015) Prasanna V. Balachandran et al.   Scientific Reports

Classification ofABO3perovskite solids: a machine learning study

(2015) G. Pilania et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Experimental Synthesis and Properties of Metastable CuNbN2 and Theoretical Extension to Other Ternary Copper Nitrides

(2014) Andriy Zakutayev et al.   CHEMISTRY OF MATERIALS

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

High-pressure synthesis of BaVO3: A new cubic perovskite

(2014) Kousuke Nishimura et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO3

(2014) Ulrich Aschauer et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structurally unstableAIIIBiO3perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators

(2014) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

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

(2014) Lianhua He et al.   PHYSICAL REVIEW B

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Why Are There So Few Perovskite Ferroelectrics?

(2013) Nicole A. Benedek et al.   Journal of Physical Chemistry C

Topological Oxide Insulator in Cubic Perovskite Structure

(2013) Hosub Jin et al.   Scientific Reports

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

(2013) Federico Brivio et al.   APL Materials

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

(2013) Anubhav Jain et al.   APL Materials

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Data mining for materials: Computational experiments withABcompounds

(2012) Yousef Saad et al.   PHYSICAL REVIEW B

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

(2011) M. De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning

(2011) P. V. Balachandran et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Recent Developments in the Methods and Applications of the Bond Valence Model

(2009) Ian David Brown   CHEMICAL REVIEWS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

High-pressure synthesis of the cubic perovskite BaRuO3 and evolution of ferromagnetism in ARuO3 (A = Ca, Sr, Ba) ruthenates

(2008) C.-Q. Jin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Formability of ABO3 cubic perovskites

(2007) L.M. Feng et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS