Inverse design in search of materials with target functionalities

Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures

(2017) Gowoon Cheon et al.   NANO LETTERS

Instilling defect tolerance in new compounds

(2017) Aron Walsh et al.   NATURE MATERIALS

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

(2017) Michael Ashton et al.   PHYSICAL REVIEW LETTERS

Transforming Common III-V and II-VI Semiconductor Compounds into Topological Heterostructures: The Case of CdTe/InSb Superlattices

(2016) Qihang Liu et al.   ADVANCED FUNCTIONAL MATERIALS

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

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

Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic

(2016) Julia A. Mundy et al.   NATURE

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Material descriptors for predicting thermoelectric performance

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

Strongly correlated flat-band systems: The route from Heisenberg spins to Hubbard electrons

(2015) Oleg Derzhko et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

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

(2015) Romain Gautier et al.   Nature Chemistry

Split Dirac cones in HgTe/CdTe quantum wells due to symmetry-enforced level anticrossing at interfaces

(2015) S. A. Tarasenko et al.   PHYSICAL REVIEW B

Intrinsic Transparent Conductors without Doping

(2015) Xiuwen Zhang et al.   PHYSICAL REVIEW LETTERS

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe

(2015) L.-D. Zhao 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

A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties

(2015) Yaguang Guo et al.   Scientific Reports

Dipole-allowed direct band gap silicon superlattices

(2015) Young Jun Oh 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

High throughput first-principles calculations of bixbyite oxides for TCO applications

(2014) Nasrin Sarmadian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Observation of Majorana fermions in ferromagnetic atomic chains on a superconductor

(2014) S. Nadj-Perge et al.   SCIENCE

Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design

(2013) Haowei Peng et al.   ADVANCED FUNCTIONAL MATERIALS

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Computationally Assisted Identification of Functional Inorganic Materials

(2013) M. S. Dyer et al.   SCIENCE

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

(2013) Geoffroy Hautier et al.   Nature Communications

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

(2012) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Thermoelectrics with Earth Abundant Elements: High Performance p-type PbS Nanostructured with SrS and CaS

(2012) Li-Dong Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Improved Capacity Retention for LiVO2by Cr Substitution

(2012) Xiaohua Ma et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires

(2012) Lijun Zhang et al.   NANO LETTERS

Emergent phenomena at oxide interfaces

(2012) H. Y. Hwang et al.   NATURE MATERIALS

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

Dirac Semimetal in Three Dimensions

(2012) S. M. Young et al.   PHYSICAL REVIEW LETTERS

Inverse Design of High Absorption Thin-Film Photovoltaic Materials

(2012) Liping Yu et al.   Advanced Energy Materials

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material

(2011) Jae Chul Kim et al.   JOURNAL OF THE ELECTROCHEMICAL 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

False-positive and false-negative assignments of topological insulators in density functional theory and hybrids

(2011) J. Vidal et al.   PHYSICAL REVIEW B

Correlated Quantum Phenomena in the Strong Spin-Orbit Regime

(2011) William Witczak-Krempa et al.   Annual Review of Condensed Matter Physics

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

Effect of a lattice-matched GaAsSb capping layer on the structural properties of InAs/InGaAs/InP quantum dots

(2010) J. M. Ulloa et al.   JOURNAL OF APPLIED PHYSICS

Structure of quantum dots as seen by excitonic spectroscopy versus structural characterization: Using theory to close the loop

(2009) V. Mlinar et al.   PHYSICAL REVIEW B

Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra

(2009) Vladan Mlinar et al.   PHYSICAL REVIEW B

First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System

(2008) V. Ozolins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Twinning superlattices in indium phosphide nanowires

(2008) Rienk E. Algra et al.   NATURE

Controlled polytypic and twin-plane superlattices in iii–v nanowires

(2008) P. Caroff et al.   Nature Nanotechnology

Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution

(2008) Mayeul d’Avezac et al.   PHYSICAL REVIEW B

Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach

(2008) Paulo Piquini et al.   PHYSICAL REVIEW LETTERS