Research Update: Towards designed functionalities in oxide-based electronic materials

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Material descriptors for predicting thermoelectric performance

(2015) Jun Yan et al.   Energy & Environmental Science

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Cation ordering induced polarization enhancement forPbTiO3−SrTiO3ferroelectric-dielectric superlattices

(2015) Junkai Deng et al.   PHYSICAL REVIEW B

Big Data of Materials Science: Critical Role of the Descriptor

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

What is the question?

(2015) J. T. Leek et al.   SCIENCE

Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements

(2015) Feng Yan et al.   Nature Communications

Identification of phases, symmetries and defects through local crystallography

(2015) Alex Belianinov et al.   Nature Communications

Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends

(2014) Bryce Meredig et al.   CHEMISTRY OF MATERIALS

Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates

(2014) Hyowon Park et al.   PHYSICAL REVIEW B

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

(2014) Atsuto Seko 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

In situ studies of a platform for metastable inorganic crystal growth and materials discovery

(2014) D. P. Shoemaker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations

(2013) Michael W. Gaultois et al.   CHEMISTRY OF MATERIALS

Optimal learning for sequential sampling with non-parametric beliefs

(2013) Emre Barut et al.   JOURNAL OF GLOBAL OPTIMIZATION

Proxies from Ab Initio Calculations for Screening Efficient Ce3+ Phosphor Hosts

(2013) Jakoah Brgoch et al.   Journal of Physical Chemistry C

Pulsed laser deposition in Twente: from research tool towards industrial deposition

(2013) Dave H A Blank et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

An adaptive genetic algorithm for crystal structure prediction

(2013) S Q Wu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Technology: Sharing data in materials science

(2013)   NATURE

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Interplay of octahedral rotations and breathing distortions in charge-ordering perovskite oxides

(2013) Prasanna V. Balachandran et al.   PHYSICAL REVIEW B

Genetic design of enhanced valley splitting towards a spin qubit in silicon

(2013) Lijun Zhang et al.   Nature Communications

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

(2013) Geoffroy Hautier et al.   Nature Communications

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

(2013) Anubhav Jain et al.   APL Materials

Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites

(2012) James M. Rondinelli et al.   ADVANCED MATERIALS

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

(2012) Joseph W. Bennett et al.   JOURNAL OF SOLID STATE CHEMISTRY

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

Data mining for materials: Computational experiments withABcompounds

(2012) Yousef Saad et al.   PHYSICAL REVIEW B

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac et al.   PHYSICAL REVIEW LETTERS

Inverse Design of High Absorption Thin-Film Photovoltaic Materials

(2012) Liping Yu et al.   Advanced Energy Materials

Universal Electrostatic Origin of Cation Ordering in A2BO4Spinel Oxides

(2011) Vladan Stevanović et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Inverse design approach to hole doping in ternary oxides: Enhancingp-type conductivity in cobalt oxide spinels

(2011) J. D. Perkins et al.   PHYSICAL REVIEW B

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

Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art

(2011) Radislav Potyrailo et al.   ACS Combinatorial Science

Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach

(2010) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Looking Beyond Silicon

(2010) I. Osborne et al.   SCIENCE

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface

(2009) Haijun Zhang et al.   Nature Physics

A Thin Film Approach to Engineering Functionality into Oxides

(2008) Darrell G. Schlom et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Improper ferroelectricity in perovskite oxide artificial superlattices

(2008) Eric Bousquet et al.   NATURE

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE