Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

Sodium Substitution in Lead Telluride

(2018) Xinke Wang et al.   CHEMISTRY OF MATERIALS

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers

(2018) Jiawei Zhou et al.   Nature Communications

Enhanced power factor and reduced Lorenz number in the Wiedemann–Franz law due to pudding mold type band structures

(2017) Hidetomo Usui et al.   JOURNAL OF APPLIED PHYSICS

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

High-throughput computational search for strengthening precipitates in alloys

(2016) S. Kirklin et al.   ACTA MATERIALIA

Thinking Like a Chemist: Intuition in Thermoelectric Materials

(2016) Wolfgang G. Zeier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions

(2016) S. Poncé et al.   COMPUTER PHYSICS COMMUNICATIONS

Ultralow Thermal Conductivity in Full Heusler Semiconductors

(2016) Jiangang He et al.   PHYSICAL REVIEW LETTERS

Achieving high power factor and output power density in p-type half-Heuslers Nb1-xTixFeSb

(2016) Ran He et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT > 1

(2015) Chenguang Fu et al.   Energy & Environmental Science

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

(2015) Yinglu Tang et al.   NATURE MATERIALS

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

(2015) Chenguang Fu et al.   Nature Communications

Band structure engineering through orbital interaction for enhanced thermoelectric power factor

(2014) Hong Zhu et al.   APPLIED PHYSICS LETTERS

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles

(2014) Jonathan M. Skelton et al.   PHYSICAL REVIEW B

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Resonant bonding leads to low lattice thermal conductivity

(2014) Sangyeop Lee et al.   Nature Communications

High Band Degeneracy Contributes to High Thermoelectric Performance in p-Type Half-Heusler Compounds

(2014) Chenguang Fu et al.   Advanced Energy Materials

Optimum Carrier Concentration in n-Type PbTe Thermoelectrics

(2014) Yanzhong Pei et al.   Advanced Energy Materials

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Role of Sodium Doping in Lead Chalcogenide Thermoelectrics

(2013) Jiaqing He et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent progress of half-Heusler for moderate temperature thermoelectric applications

(2013) Shuo Chen et al.   Materials Today

Lattice contribution to the high dielectric constant of PbTe

(2013) H. W. Leite Alves et al.   PHYSICAL REVIEW B

Band Engineering of Thermoelectric Materials

(2012) Yanzhong Pei et al.   ADVANCED MATERIALS

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermopower enhancement in Pb1−xMn x Te alloys and its effect on thermoelectric efficiency

(2012) Yanzhong Pei et al.   NPG Asia Materials

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

(2011) Heng Wang et al.   ADVANCED MATERIALS

Phonon engineering through crystal chemistry

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

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

New and Old Concepts in Thermoelectric Materials

(2009) Joseph R. Sootsman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS

Resonant bonding in crystalline phase-change materials

(2008) Kostiantyn Shportko et al.   NATURE MATERIALS

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Carrier concentration and temperature dependence of the electronic transport properties of epitaxial PbTe and PbTe/PbSe nanodot superlattices

(2008) C. J. Vineis et al.   PHYSICAL REVIEW B

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B