Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Material descriptors for predicting thermoelectric performance

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

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study

(2014) Jesús Carrete et al.   ADVANCED FUNCTIONAL MATERIALS

High Thermoelectric Performance in Non-Toxic Earth-Abundant Copper Sulfide

(2014) Ying He et al.   ADVANCED MATERIALS

High-Performance Pseudocubic Thermoelectric Materials from Non-cubic Chalcopyrite Compounds

(2014) Jiawei Zhang et al.   ADVANCED MATERIALS

Temperature dependent band gap in PbX (X = S, Se, Te)

(2014) Zachary M. Gibbs et al.   APPLIED PHYSICS LETTERS

Band structure engineering through orbital interaction for enhanced thermoelectric power factor

(2014) Hong Zhu et al.   APPLIED PHYSICS LETTERS

Large Thermoelectric Power Factor in Pr-Doped SrTiO3−δ Ceramics via Grain-Boundary-Induced Mobility Enhancement

(2014) Arash Mehdizadeh Dehkordi et al.   CHEMISTRY OF MATERIALS

Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe2Leading to High Performance

(2014) Hua Lin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Sulfide bornite thermoelectric material: a natural mineral with ultralow thermal conductivity

(2014) Pengfei Qiu et al.   Energy & Environmental Science

Thermoelectric Properties of the Quaternary Chalcogenides BaCu5.9STe6 and BaCu5.9SeTe6

(2014) Mohamed Oudah et al.   INORGANIC CHEMISTRY

High Thermoelectric Performance of p-Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach

(2014) Gangjian Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Occupation matrix control of d- and f-electron localisations using DFT + U

(2014) Jeremy P. Allen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material

(2014) Chandan Bera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Data-mined similarity function between material compositions

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4

(2014) Wolfgang G. Zeier et al.   Journal of Materials Chemistry C

Nanoscale thermal transport. II. 2003–2012

(2014) David G. Cahill et al.   Applied Physics Reviews

WinCSD: software package for crystallographic calculations (Version 4)

(2014) Lev Akselrud et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance

(2013) L. D. Zhao et al.   Energy & Environmental Science

Tuning bands of PbSe for better thermoelectric efficiency

(2013) Heng Wang et al.   Energy & Environmental Science

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Optical band gap and the Burstein–Moss effect in iodine doped PbTe using diffuse reflectance infrared Fourier transform spectroscopy

(2013) Zachary M Gibbs et al.   NEW JOURNAL OF PHYSICS

High-throughput study of the structural stability and thermoelectric properties of transition metal silicides

(2013) Ingo Opahle et al.   NEW JOURNAL OF PHYSICS

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

(2013) Geoffroy Hautier et al.   Nature Communications

Evaluating the potential for high thermoelectric efficiency of silver selenide

(2013) Tristan Day et al.   Journal of Materials Chemistry C

Chalcopyrite CuGaTe2: A High-Efficiency Bulk Thermoelectric Material

(2012) Theerayuth Plirdpring et al.   ADVANCED MATERIALS

Band Engineering of Thermoelectric Materials

(2012) Yanzhong Pei et al.   ADVANCED MATERIALS

Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure

(2012) Ruiheng Liu et al.   CHEMICAL COMMUNICATIONS

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Improving the Power Factor and the Role of Impurity Bands

(2012) H. J. Goldsmid   JOURNAL OF ELECTRONIC MATERIALS

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Seebeck and Figure of Merit Enhancement in Nanostructured Antimony Telluride by Antisite Defect Suppression through Sulfur Doping

(2012) Rutvik J. Mehta et al.   NANO LETTERS

High-performance bulk thermoelectrics with all-scale hierarchical architectures

(2012) Kanishka Biswas et al.   NATURE

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Measurement of the electrical resistivity and Hall coefficient at high temperatures

(2012) Kasper A. Borup et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe

(2011) Heng Wang et al.   ADVANCED MATERIALS

Order–Disorder Transition in AgCrSe2: a New Route to Efficient Thermoelectrics

(2011) Franck Gascoin et al.   CHEMISTRY OF MATERIALS

Enhanced Thermoelectric Properties in Zinc Antimonides

(2011) Lasse Bjerg et al.   CHEMISTRY OF MATERIALS

Alloying to increase the band gap for improving thermoelectric properties of Ag2Te

(2011) Yanzhong Pei et al.   JOURNAL OF MATERIALS CHEMISTRY

Phonon engineering through crystal chemistry

(2011) Eric S. Toberer et al.   JOURNAL OF MATERIALS CHEMISTRY

Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports

(2011) Xun Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) Gerbrand Ceder   MRS BULLETIN

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Systematics in the optical and electronic properties of the binary lanthanide halide, chalcogenide and pnictide compounds: an overview

(2011) E Rogers et al.   NEW JOURNAL OF PHYSICS

Rapid consolidation of powdered materials by induction hot pressing

(2011) Aaron D. LaLonde et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

A high temperature apparatus for measurement of the Seebeck coefficient

(2011) Shiho Iwanaga et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Oxide Thermoelectric Materials: A Nanostructuring Approach

(2010) Kunihito Koumoto et al.   Annual Review of Materials Research

Enhanced Figure-of-Merit in Se-Doped p-Type AgSbTe2Thermoelectric Compound

(2010) Baoli Du et al.   CHEMISTRY OF MATERIALS

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Method for locating low-energy solutions withinDFT+U

(2010) B. Meredig et al.   PHYSICAL REVIEW B

Obtaining correct orbital ground states inf-electron systems using a nonspherical self-interaction-correctedLDA+Umethod

(2009) Fei Zhou et al.   PHYSICAL REVIEW B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

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

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS

Enhanced thermoelectric figure of merit in nanostructured n-type silicon germanium bulk alloy

(2008) X. W. Wang et al.   APPLIED PHYSICS LETTERS

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS