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Title: Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4

Authors:
ORCiD logo; ORCiD logo; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1599684
Grant/Contract Number:  
SC0014520; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Name: Physical Review Letters Journal Volume: 124 Journal Issue: 6; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Xia, Yi, Pal, Koushik, He, Jiangang, Ozoliņš, Vidvuds, and Wolverton, Chris. Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4. United States: N. p., 2020. Web. doi:10.1103/PhysRevLett.124.065901.
Xia, Yi, Pal, Koushik, He, Jiangang, Ozoliņš, Vidvuds, & Wolverton, Chris. Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4. United States. doi:10.1103/PhysRevLett.124.065901.
Xia, Yi, Pal, Koushik, He, Jiangang, Ozoliņš, Vidvuds, and Wolverton, Chris. Fri . "Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4". United States. doi:10.1103/PhysRevLett.124.065901.
@article{osti_1599684,
title = {Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4},
author = {Xia, Yi and Pal, Koushik and He, Jiangang and Ozoliņš, Vidvuds and Wolverton, Chris},
abstractNote = {},
doi = {10.1103/PhysRevLett.124.065901},
journal = {Physical Review Letters},
number = 6,
volume = 124,
place = {United States},
year = {2020},
month = {2}
}

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Works referenced in this record:

Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles
journal, January 2018

  • Ribeiro, Guilherme A. S.; Paulatto, Lorenzo; Bianco, Raffaello
  • Physical Review B, Vol. 97, Issue 1
  • DOI: 10.1103/PhysRevB.97.014306

On the evaluation of phonon widths and shifts
journal, January 1962

  • Maradudin, A. A.; Fein, A. E.; Vineyard, G. H.
  • physica status solidi (b), Vol. 2, Issue 11
  • DOI: 10.1002/pssb.19620021106

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Energy-Flux Operator for a Lattice
journal, October 1963


Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Unusual high thermal conductivity in boron arsenide bulk crystals
journal, July 2018


Self-Consistent Phonon Formulation of Anharmonic Lattice Dynamics
journal, January 1970


Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
journal, January 2016


Projector augmented-wave method
journal, December 1994


Heat transport in silicon from first-principles calculations
journal, August 2011


Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
journal, March 2008


An Introduction To Compressive Sampling
journal, March 2008


Anharmonic Stabilization of the High-Pressure Simple Cubic Phase of Calcium
journal, April 2011


Survey of ab initio phonon thermal transport
journal, December 2018


Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
journal, February 2019


Anharmonic effects and the lattice dynamics of insulators
journal, August 1971


Anomalous thermal conductivity and suppression of negative thermal expansion in ScF 3
journal, July 2016


Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles
journal, October 2018

  • Feng, Tianli; Yang, Xiaolong; Ruan, Xiulin
  • Journal of Applied Physics, Vol. 124, Issue 14
  • DOI: 10.1063/1.5048799

Lower limit to the thermal conductivity of disordered crystals
journal, September 1992

  • Cahill, David G.; Watson, S. K.; Pohl, R. O.
  • Physical Review B, Vol. 46, Issue 10, p. 6131-6140
  • DOI: 10.1103/PhysRevB.46.6131

Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
journal, March 2018


Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
journal, August 2019


Distributions of phonon lifetimes in Brillouin zones
journal, March 2015


Glasslike Heat Conduction in High-Mobility Crystalline Semiconductors
journal, January 1999


Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014


LI. A new treatment of anharmonicity in lattice thermodynamics: I
journal, April 1955

  • Hooton, D. J.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 46, Issue 375
  • DOI: 10.1080/14786440408520575

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials
journal, April 2010


An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity
journal, July 1995


Two-channel model for ultralow thermal conductivity of crystalline Tl 3 VSe 4
journal, June 2018

  • Mukhopadhyay, Saikat; Parker, David S.; Sales, Brian C.
  • Science, Vol. 360, Issue 6396
  • DOI: 10.1126/science.aar8072

High thermal conductivity in cubic boron arsenide crystals
journal, July 2018


Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996


Anharmonic self-energies of phonons in silicon
journal, February 1991


Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996


Phonon-phonon interactions in transition metals
journal, September 2011


Anharmonic crystals
journal, January 1968


Unified first-principles theory of thermal properties of insulators
journal, August 2018


Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011


Unified theory of thermal transport in crystals and glasses
journal, May 2019


Lattice Vibrations and Heat Transport in Crystals and Glasses
journal, October 1988


ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Direct Solution to the Linearized Phonon Boltzmann Equation
journal, June 2013


Generalized gradient approximation for the exchange-correlation hole of a many-electron system
journal, December 1996


Isotope scattering of dispersive phonons in Ge
journal, January 1983


Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids
journal, October 2017


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
journal, February 2009


Minimum thermal conductivity in the context of diffuson -mediated thermal transport
journal, January 2018

  • Agne, Matthias T.; Hanus, Riley; Snyder, G. Jeffrey
  • Energy & Environmental Science, Vol. 11, Issue 3
  • DOI: 10.1039/C7EE03256K

Thermal conductivity of disordered harmonic solids
journal, November 1993


The one-phonon Green function and the dielectric properties of sodium chloride
journal, June 1972


Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
journal, August 2018


New and Old Concepts in Thermoelectric Materials
journal, November 2009

  • Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G.
  • Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639
  • DOI: 10.1002/anie.200900598

Thermal Transport in Crystals as a Kinetic Theory of Relaxons
journal, October 2016


VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


First principles phonon calculations in materials science
journal, November 2015


Ab initio calculation of the macroscopic dielectric constant in silicon
journal, May 1986


Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Inhomogeneous Electron Gas
journal, November 1964


First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013


Linear optical properties in the projector-augmented wave methodology
journal, January 2006


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


Elementare Betrachtungen über die thermische Molekularbewegung in festen Körpern
journal, January 1911


The rise of self-consistent phonon theory
journal, November 1972

  • Klein, M. L.; Horton, G. K.
  • Journal of Low Temperature Physics, Vol. 9, Issue 3-4
  • DOI: 10.1007/BF00654839

Experimental observation of high thermal conductivity in boron arsenide
journal, July 2018


Lattice dynamics of anharmonic solids from first principles
journal, November 2011


Heat flow and lattice vibrations in glasses
journal, June 1989


Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory
journal, August 1995


Note on the conduction of heat in crystals
journal, June 1938


Low temperature properties of the filled skutterudite CeFe 4 Sb 12
journal, April 1995

  • Morelli, Donald T.; Meisner, Gregory P.
  • Journal of Applied Physics, Vol. 77, Issue 8
  • DOI: 10.1063/1.358552

Ab initio variational approach for evaluating lattice thermal conductivity
journal, July 2013


Non-negligible Contributions to Thermal Conductivity From Localized Modes in Amorphous Silicon Dioxide
journal, October 2016


Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
journal, January 2019

  • McGaughey, Alan J. H.; Jain, Ankit; Kim, Hyun-Young
  • Journal of Applied Physics, Vol. 125, Issue 1
  • DOI: 10.1063/1.5064602

Thermal conductivity of amorphous solids
journal, October 1986


Semiconducting Ge clathrates: Promising candidates for thermoelectric applications
journal, July 1998

  • Nolas, G. S.; Cohn, J. L.; Slack, G. A.
  • Applied Physics Letters, Vol. 73, Issue 2
  • DOI: 10.1063/1.121747