Ultralow Thermal Conductivity in Full Heusler Semiconductors

He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S. Shahab; Hegde, Vinay I.; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris

doi:10.1103/PhysRevLett.117.046602

Title: Ultralow Thermal Conductivity in Full Heusler Semiconductors

Authors:: He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S. Shahab; Hegde, Vinay I.; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris

Publication Date:: Thu Jul 21 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1267550

Grant/Contract Number:: DEFG02-07ER46433; SC0014520; AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 117 Journal Issue: 4; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S. Shahab, Hegde, Vinay I., Hao, Shiqiang, Goedecker, Stefan, Ozoliņš, Vidvuds, and Wolverton, Chris. Ultralow Thermal Conductivity in Full Heusler Semiconductors.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevLett.117.046602.

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                    He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S. Shahab, Hegde, Vinay I., Hao, Shiqiang, Goedecker, Stefan, Ozoliņš, Vidvuds, & Wolverton, Chris. Ultralow Thermal Conductivity in Full Heusler Semiconductors.  United States.  https://doi.org/10.1103/PhysRevLett.117.046602

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                    He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S. Shahab, Hegde, Vinay I., Hao, Shiqiang, Goedecker, Stefan, Ozoliņš, Vidvuds, and Wolverton, Chris. Thu .  
"Ultralow Thermal Conductivity in Full Heusler Semiconductors".  United States.  https://doi.org/10.1103/PhysRevLett.117.046602.

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@article{osti_1267550,

  title        = {Ultralow Thermal Conductivity in Full Heusler Semiconductors},

  author       = {He, Jiangang and Amsler, Maximilian and Xia, Yi and Naghavi, S. Shahab and Hegde, Vinay I. and Hao, Shiqiang and Goedecker, Stefan and Ozoliņš, Vidvuds and Wolverton, Chris},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.117.046602},

  journal      = {Physical Review Letters},

  number       = 4,

  volume       = 117,

  place        = {United States},

  year         = {Thu Jul 21 00:00:00 EDT 2016},

  month        = {Thu Jul 21 00:00:00 EDT 2016}

}

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Title: Ultralow Thermal Conductivity in Full Heusler Semiconductors

Citation Formats

High Thermoelectric Power Factor Near Room Temperature in Full-Heusler Alloys journal, January 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems journal, June 2004

Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric properties journal, June 2004

Chemical trends of the rattling phonon modes in alloyed germanium clathrates journal, June 2000

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Enhanced Thermoelectric Properties in Zinc Antimonides journal, September 2011

Complex thermoelectric materials journal, February 2008

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)] journal, December 2006

Thermal and transport properties of the Heusler-type Fe 2 VAl 1 − x Ge x ( 0 ≤ x ≤ 0.20 ) alloys: Effect of doping on lattice thermal conductivity, electrical resistivity, and Seebeck coefficient journal, September 2006

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

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Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study journal, March 2015

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal, December 2015

Why clathrates are good thermoelectrics: A theoretical study of Sr8Ga16Ge30 journal, August 1999

Theoretical Study of the Lattice Thermal Conductivity in Ge Framework Semiconductors journal, March 2001

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

Modeling the thermal conductivities of the zinc antimonides ZnSb and Zn 4 Sb 3 journal, January 2014

Thermoelectric Properties of Bismuth Telluride and its Alloys journal, March 1958

Broad temperature plateau for thermoelectric figure of merit ZT>2 in phase-separated PbTe0.7S0.3 journal, July 2014

Orbitally driven giant phonon anharmonicity in SnSe journal, October 2015

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High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites journal, October 2012

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal, September 2013

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Full-potential, linearized augmented plane wave programs for crystalline systems journal, June 1990

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journal, January 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004

Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric properties
journal, June 2004

Chemical trends of the rattling phonon modes in alloyed germanium clathrates
journal, June 2000

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

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journal, February 2008

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]
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journal, September 2006

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journal, October 2013

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journal, May 2011

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book, January 2017

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journal, January 1999

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journal, March 2006

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journal, March 2006

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

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journal, January 1999

Thermoelectric properties of tungsten-substituted Heusler Fe ₂ VAl alloy
journal, May 2012

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
journal, March 2015

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Phonon engineering through crystal chemistry
journal, January 2011

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

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014

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journal, July 2015

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

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

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journal, April 2014

Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
journal, March 2015

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015

Why clathrates are good thermoelectrics: A theoretical study of Sr8Ga16Ge30
journal, August 1999

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journal, March 2001

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

Modeling the thermal conductivities of the zinc antimonides ZnSb and Zn $_{4}$ Sb $_{3}$
journal, January 2014

Thermoelectric Properties of Bismuth Telluride and its Alloys
journal, March 1958

Broad temperature plateau for thermoelectric figure of merit ZT>2 in phase-separated PbTe0.7S0.3
journal, July 2014

Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015

Phonon band structures and resonant scattering in Na ₈ Si ₄₆ and Cs ₈ Sn ₄₄ clathrates
journal, October 2001

Electronic transport in Heusler-type ${Fe}_{2} {VAl}_{1 - x} M_{x}$ alloys $(M = B, In, Si)$
journal, June 2008

High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites
journal, October 2012

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys
journal, November 2002

Full-potential, linearized augmented plane wave programs for crystalline systems
journal, June 1990

Effects of Heavy Element Substitution on Electronic Structure and Lattice Thermal Conductivity of Fe2VAl Thermoelectric Material
journal, December 2011

Crystal structure prediction using the minima hopping method
journal, December 2010

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

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

Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014