Lattice dynamics and thermal conductivity of skutteruditesCoSb3andIrSb3from first principles: WhyIrSb3is a better thermal conductor thanCoSb3

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermal conductivity of fully filled skutterudites: Role of the filler

(2014) Wu Li et al.   PHYSICAL REVIEW B

Phonon thermal transport in strained and unstrained graphene from first principles

(2014) L. Lindsay et al.   PHYSICAL REVIEW B

Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling

(2014) Jesús Carrete et al.   Physical Review X

Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles

(2013) Wu Li et al.   APPLIED PHYSICS LETTERS

Thermal conductivity of bulk and nanowire InAs, AlN, and BeO polymorphs from first principles

(2013) Wu Li et al.   JOURNAL OF APPLIED PHYSICS

Ab initiothermal transport in compound semiconductors

(2013) L. Lindsay 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

Ab initioLattice Thermal Conductivity ofMgSiO3Perovskite as Found in Earth’s Lower Mantle

(2013) Haruhiko Dekura et al.   PHYSICAL REVIEW LETTERS

Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity ofUO2by Neutron Scattering and Theory

(2013) Judy W. L. Pang et al.   PHYSICAL REVIEW LETTERS

Role of phonon dispersion in studying phonon mean free paths in skutterudites

(2012) Mona Zebarjadi et al.   JOURNAL OF APPLIED PHYSICS

Phonon conduction in PbSe, PbTe, and PbTe1−xSexfrom first-principles calculations

(2012) Zhiting Tian et al.   PHYSICAL REVIEW B

Thermal conductivity of diamond nanowires from first principles

(2012) Wu Li et al.   PHYSICAL REVIEW B

Thermal conductivity of bulk and nanowire Mg2SixSn1−xalloys from first principles

(2012) Wu Li et al.   PHYSICAL REVIEW B

Thermal Conductivity and Large Isotope Effect in GaN from First Principles

(2012) L. Lindsay et al.   PHYSICAL REVIEW LETTERS

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

First-principles study of phonon linewidths in noble metals

(2011) Xiaoli Tang et al.   PHYSICAL REVIEW B

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

(2011) Jivtesh Garg et al.   PHYSICAL REVIEW LETTERS

Filler-reduced phonon conductivity of thermoelectric skutterudites: Ab initio calculations and molecular dynamics simulations

(2010) Baoling Huang et al.   ACTA MATERIALIA

A study of electronic structure and lattice dynamics of CoSb3 skutterudite

(2010) Peng-Xian Lu et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Calculations of dynamical properties of skutterudites: Thermal conductivity, thermal expansivity, and atomic mean-square displacement

(2010) N. Bernstein et al.   PHYSICAL REVIEW B

Effect of filler mass and binding on thermal conductivity of fully filled skutterudites

(2010) Mona Zebarjadi et al.   PHYSICAL REVIEW B

Effects of filling inCoSb3: Local structure, band gap, and phonons from first principles

(2010) Daehyun Wee et al.   PHYSICAL REVIEW B

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge

(2010) A. Ward et al.   PHYSICAL REVIEW B

Lattice thermal conductivity of MgO at conditions of Earth's interior

(2010) X. Tang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initiotheory of the lattice thermal conductivity in diamond

(2009) A. Ward et al.   PHYSICAL REVIEW B

Resonant Oscillation of Misch-Metal Atoms in Filled Skutterudites

(2009) Yaguo Wang et al.   PHYSICAL REVIEW LETTERS

Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites

(2008) Michael Marek Koza et al.   NATURE MATERIALS

Complex thermoelectric materials

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

Lattice dynamics of skutterudites: Inelastic x-ray scattering onCoSb3

(2008) M. Rotter et al.   PHYSICAL REVIEW B

Method to extract anharmonic force constants from first principles calculations

(2008) Keivan Esfarjani 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