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

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach

(2013) Andriy Zakutayev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

(2012) Hailong Chen et al.   CHEMISTRY OF MATERIALS

Lone pair electrons minimize lattice thermal conductivity

(2012) Michele D. Nielsen et al.   Energy & Environmental Science

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

(2012) Kesong Yang et al.   NATURE MATERIALS

Prediction ofA2BX4metal-chalcogenide compounds via first-principles thermodynamics

(2012) X. Zhang 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

Half-Heusler Semiconductors as Piezoelectrics

(2012) Anindya Roy et al.   PHYSICAL REVIEW LETTERS

Prediction and Hydrogen Acceleration of Ordering in Iron-Vanadium Alloys

(2012) J. Bloch et al.   PHYSICAL REVIEW LETTERS

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

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

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

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Superhard and superconducting structures of BC5

(2010) Quan Li et al.   JOURNAL OF APPLIED PHYSICS

Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena

(2010) Hsin Lin et al.   NATURE MATERIALS

Tunable multifunctional topological insulators in ternary Heusler compounds

(2010) Stanislav Chadov et al.   NATURE MATERIALS

Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications

(2010) Thomas Gruhn   PHYSICAL REVIEW B

Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators

(2010) Di Xiao et al.   PHYSICAL REVIEW LETTERS

Semiconducting half-Heusler and LiGaGe structure type compounds

(2009) Frederick Casper et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

(2008) Ji Feng et al.   NATURE

Half-metallic ferromagnets: From band structure to many-body effects

(2008) M. I. Katsnelson et al.   REVIEWS OF MODERN PHYSICS