Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

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Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties

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High-temperature phonon transport properties of SnSe from machine-learning interatomic potential

(2021) Huan Liu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

GPU_PBTE: An Efficient Solver for Three and Four Phonon Scattering Rates on Graphics Processing Units

(2021) Bo Zhang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity

(2021) Zherui Han et al.   COMPUTER PHYSICS COMMUNICATIONS

Extremely anisotropic van der Waals thermal conductors

(2021) Shi En Kim et al.   NATURE

Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

(2021) Joakim Brorsson et al.   Advanced Theory and Simulations

Ultrahigh thermal conductivity in isotope-enriched cubic boron nitride

(2020) Ke Chen et al.   SCIENCE

Efficient construction of linear models in materials modeling and applications to force constant expansions

(2020) Erik Fransson et al.   npj Computational Materials

Anharmonicity measure for materials

(2020) Florian Knoop et al.   Physical Review Materials

Thermal Transport in 2D Semiconductors—Considerations for Device Applications

(2019) Yunshan Zhao et al.   ADVANCED FUNCTIONAL MATERIALS

Thermal Transport in 3D Nanostructures

(2019) Haifei Zhan et al.   ADVANCED FUNCTIONAL MATERIALS

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

(2019) Leyla Isaeva et al.   Nature Communications

Manipulation of Phonon Transport in Thermoelectrics

(2018) Zhiwei Chen et al.   ADVANCED MATERIALS

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

(2018) Terumasa Tadano et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles

(2018) Terumasa Tadano et al.   PHYSICAL REVIEW LETTERS

Unusual high thermal conductivity in boron arsenide bulk crystals

(2018) Fei Tian et al.   SCIENCE

Thermal transport properties of single-layer black phosphorous from extensive molecular dynamics simulations

(2018) Ke Xu et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride

(2018) Haikuan Dong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High thermal conductivity in cubic boron arsenide crystals

(2018) Sheng Li et al.   SCIENCE

Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity

(2017) B Dongre et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

(2017) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

(2017) Jose J. Plata et al.   npj Computational Materials

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties

(2016) Mattias Ångqvist et al.   CHEMISTRY OF MATERIALS

Anharmonicity in the High-TemperatureCmcmPhase of SnSe: Soft Modes and Three-Phonon Interactions

(2016) Jonathan M. Skelton et al.   PHYSICAL REVIEW LETTERS

Phonon Transport Simulator (PhonTS)

(2015) Aleksandr Chernatynskiy et al.   COMPUTER PHYSICS COMMUNICATIONS

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

(2015) Zheyong Fan et al.   PHYSICAL REVIEW B

Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study

(2015) Terumasa Tadano et al.   PHYSICAL REVIEW LETTERS

Low thermal conductivity and triaxial phononic anisotropy of SnSe

(2014) Jesús Carrete et al.   APPLIED PHYSICS LETTERS

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

(2014) Li-Dong Zhao et al.   NATURE

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland 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

Anharmonic properties from a generalized third-orderab initioapproach: Theory and applications to graphite and graphene

(2013) Lorenzo Paulatto et al.   PHYSICAL REVIEW B

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?

(2013) L. Lindsay et al.   PHYSICAL REVIEW LETTERS

Direct Solution to the Linearized Phonon Boltzmann Equation

(2013) Laurent Chaput   PHYSICAL REVIEW LETTERS

Chalcopyrite CuGaTe2: A High-Efficiency Bulk Thermoelectric Material

(2012) Theerayuth Plirdpring et al.   ADVANCED MATERIALS

Heat transport in silicon from first-principles calculations

(2011) Keivan Esfarjani et al.   PHYSICAL REVIEW B

Thermoelectric clathrates of type I

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Growth and thermoelectric properties of Ba8Ga16Ge30 clathrate crystals

(2009) Xiaowei Hou et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Method to extract anharmonic force constants from first principles calculations

(2008) Keivan Esfarjani et al.   PHYSICAL REVIEW B

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States

(2008) J. P. Heremans et al.   SCIENCE