Related references
Note: Only part of the references are listed.Topological materials discovery using electron filling constraints
Ru Chen et al.
NATURE PHYSICS (2018)
High-throughput first-principles search for new ferroelectrics
Kevin F. Garrity
PHYSICAL REVIEW B (2018)
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
Qimin Yan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
Kiran Mathew et al.
COMPUTATIONAL MATERIALS SCIENCE (2017)
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Yubo Zhang et al.
PHYSICAL REVIEW B (2017)
AiiDA: automated interactive infrastructure and database for computational science
Giovanni Pizzi et al.
COMPUTATIONAL MATERIALS SCIENCE (2016)
Computational predictions of energy materials using density functional theory
Anubhav Jain et al.
NATURE REVIEWS MATERIALS (2016)
Theory of antiferroelectric phase transitions
Pierre Toledano et al.
PHYSICAL REVIEW B (2016)
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
Shyue Ping Ong et al.
COMPUTATIONAL MATERIALS SCIENCE (2015)
FireWorks: a dynamic workflow system designed for high-throughput applications
Anubhav Jain et al.
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE (2015)
Interplay of Octahedral Rotations and Lone Pair Ferroelectricity in CsPbF3
Eva H. Smith et al.
INORGANIC CHEMISTRY (2015)
Structures and optical properties of two phases of SrMgF4
Alexander P. Yelisseyev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
A database to enable discovery and design of piezoelectric materials
Maarten de Jong et al.
SCIENTIFIC DATA (2015)
Searching for new ferroelectrics and multiferroics: A user’s point of view
J F Scott
npj Computational Materials (2015)
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin et al.
npj Computational Materials (2015)
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Shyue Ping Ong et al.
COMPUTATIONAL MATERIALS SCIENCE (2013)
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
James E. Saal et al.
JOM (2013)
Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles
Sebastian E. Reyes-Lillo et al.
PHYSICAL REVIEW B (2013)
First principles study of polarization-strain coupling in SrBi2Ta2O9
Qiong Yang et al.
AIP ADVANCES (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations
Joseph W. Bennett et al.
JOURNAL OF SOLID STATE CHEMISTRY (2012)
A beginner's guide to the modern theory of polarization
Nicola A. Spaldin
JOURNAL OF SOLID STATE CHEMISTRY (2012)
Hexagonal ABC Semiconductors as Ferroelectrics
Joseph W. Bennett et al.
PHYSICAL REVIEW LETTERS (2012)
Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations
Joseph W. Bennett
PROCEEDINGS OF THE 25TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS (2012)
A high-throughput infrastructure for density functional theory calculations
Anubhav Jain et al.
COMPUTATIONAL MATERIALS SCIENCE (2011)
The NumPy Array: A Structure for Efficient Numerical Computation
Stefan van der Walt et al.
COMPUTING IN SCIENCE & ENGINEERING (2011)
Screening for high-performance piezoelectrics using high-throughput density functional theory
Rickard Armiento et al.
PHYSICAL REVIEW B (2011)
A new computer tool at the Bilbao Crystallographic Server to detect and characterize pseudosymmetry
Cesar Capillas et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS (2011)
Distortion modes and related ferroic properties of the stuffed tridymite-type compounds SrAl2O4 and BaAl2O4
J. M. Perez-Mato et al.
PHYSICAL REVIEW B (2009)
Ferroelectric phase transition in orthorhombic CdTiO3: First-principles studies
A. I. Lebedev
PHYSICS OF THE SOLID STATE (2009)
Li-Fe-P-O2 phase diagram from first principles calculations
Shyue Ping Ong et al.
CHEMISTRY OF MATERIALS (2008)
SrTiO3 and BaTiO3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
Roman Wahl et al.
PHYSICAL REVIEW B (2008)
IPython:: A system for interactive scientific computing
Fernando Perez et al.
COMPUTING IN SCIENCE & ENGINEERING (2007)
Bilbao crystallographic server. II. Representations of crystallographic point groups and space groups
MI Aroyo et al.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2006)
Systematic prediction of new ferroelectrics in space group R3.: I
SC Abrahams
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2006)
Rotational dynamics of trimethylammonium chloride studied by MD simulation and NMR
M. Machida
FERROELECTRICS (2006)
Bilbao crystallographic server: I. Databases and crystallographic computing programs
MI Aroyo et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2006)
Theoretical prediction of new high-performance lead-free piezoelectrics
P Baettig et al.
CHEMISTRY OF MATERIALS (2005)
Prediction of new displacive ferroelectrics through systematic pseudosymmetry search.: Results for materials with Pba2 and Pmc21 symmetry
E Kroumova et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)
Analysis of the ferroelectric phase transition in BaAl2O4 by group theoretical methods and first-principles calculations -: art. no. 064105
HT Stokes et al.
PHYSICAL REVIEW B (2002)
Berry-phase theory of proper piezoelectric response
D Vanderbilt
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2000)