Thermal conductivity of InN with point defects from first principles

doi:10.1103/PhysRevB.98.014306

This content will become publicly available on July 23, 2019

Title: Thermal conductivity of InN with point defects from first principles

We present ab initio calculations of thermal conductivity of InN with vacancies and substitutional defects using a full solution of the Peierls-Boltzmann transport equation. Our parameter-free calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonon-defect scattering rates are computed from a Green's function methodology that is nonperturbative and includes interatomic force constant variance induced near the defects. Restricting calculations to first-order perturbation approaches can overestimate optic phonon scattering rates by nearly three orders of magnitude. On the other hand, neglecting the force variance weakens the scattering rates by about an order of magnitude, mostly in the low-frequency region below 2 THz. Here, this work elucidates important properties of phonon-defect scattering in thermal transport and demonstrates the predictive power of the coupling of Peierls-Boltzmann transport, Green's function methods, and density functional theory.

Authors:

Polanco, Carlos A. ^[1] ; Lindsay, Lucas ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Publication Date:: 2018-07-23

Grant/Contract Number:: AC05-00OR22725

Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 98; Journal Issue: 1; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Research Org:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

OSTI Identifier:: 1461938

Alternate Identifier(s):: OSTI ID: 1461233


                    Polanco, Carlos A., and Lindsay, Lucas. Thermal conductivity of InN with point defects from first principles.  United States: N. p.,  
        Web.  doi:10.1103/PhysRevB.98.014306.

Copy to clipboard


                    Polanco, Carlos A., & Lindsay, Lucas. Thermal conductivity of InN with point defects from first principles.  United States.  doi:10.1103/PhysRevB.98.014306.

Copy to clipboard


                    Polanco, Carlos A., and Lindsay, Lucas. 2018.  
        "Thermal conductivity of InN with point defects from first principles".  United States.  
        doi:10.1103/PhysRevB.98.014306.

Copy to clipboard


                    
@article{osti_1461938,

  title        = {Thermal conductivity of InN with point defects from first principles},

  author       = {Polanco, Carlos A. and Lindsay, Lucas},

  abstractNote = {We present ab initio calculations of thermal conductivity of InN with vacancies and substitutional defects using a full solution of the Peierls-Boltzmann transport equation. Our parameter-free calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonon-defect scattering rates are computed from a Green's function methodology that is nonperturbative and includes interatomic force constant variance induced near the defects. Restricting calculations to first-order perturbation approaches can overestimate optic phonon scattering rates by nearly three orders of magnitude. On the other hand, neglecting the force variance weakens the scattering rates by about an order of magnitude, mostly in the low-frequency region below 2 THz. Here, this work elucidates important properties of phonon-defect scattering in thermal transport and demonstrates the predictive power of the coupling of Peierls-Boltzmann transport, Green's function methods, and density functional theory.},

  doi          = {10.1103/PhysRevB.98.014306},

  journal      = {Physical Review B},

  number       = 1,

  volume       = 98,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

Copy to clipboard

Free Publicly Accessible Full Text
This content will become publicly available on July 23, 2019
Publisher's Version of Record
10.1103/PhysRevB.98.014306
https://doi.org/10.1103/PhysRevB.98.014306

Works referenced in this record:

Effect of point defects on the decay of the longitudinal optical mode
journal, May 2002

Klemens, P. G.
Physica B: Condensed Matter, Vol. 316-317, p. 413-416
DOI: 10.1016/S0921-4526(02)00530-6

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Similar Records

Similar records in DOE PAGES and OSTI.GOV collections:

Thermal conductivity of InN with point defects from first principles

Journal Article Polanco, Carlos A. ; Lindsay, Lucas July 2018 - Physical Review B
Phonon scattering effects from point and extended defects on thermal conductivity studied via ion irradiation of crystals with self-impurities

Journal Article Scott, Ethan A. ; Hattar, Khalid ; Rost, Christina M. ; ... September 2018 - Physical Review Materials

Fundamental theories predict that reductions in thermal conductivity from point and extended defects can arise due to phonon scattering with localized strain fields. In this paper, to experimentally determine how these strain fields impact phonon scattering mechanisms, we employ ion irradiation as a controlled means of introducing strain and assorted defects into the lattice. In particular, we observe the reduction in thermal conductivity of intrinsic natural silicon after self-irradiation with two different silicon isotopes,more »« less
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Journal Article Zhou, Fei ; Nielson, Weston ; Xia, Yi ; ... October 2014 - Physical Review Letters

First-principles prediction of lattice thermal conductivity K _L of strongly anharmonic crystals is a long-standing challenge in solid state physics. Using recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in quasi-random atomic configurations. The method is demonstrated for Si, NaCl, and Cu ₁₂Sb ₄S ₁₃, an earth-abundant thermoelectric with strong phononphonon interactions thatmore »« less
Cited by 41Full Text Available
First-principles study of point defects at a semicoherent interface

Journal Article Metsanurk, E. ; Tamm, A. ; Caro, A. ; ... December 2014 - Scientific Reports

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.
Cited by 5Full Text Available
First-principles investigations on ionization and thermal conductivity of polystyrene for inertial confinement fusion applications

Journal Article Hu, S. X. ; Collins, Lee A. ; Goncharov, V. N. ; ... April 2016 - Physics of Plasmas

Using quantum molecular-dynamics (QMD) methods based on the density functional theory, we have performed first-principles investigations on the ionization and thermal conductivity of polystyrene (CH) over a wide range of plasma conditions (ρ = 0.5 to 100 g/cm ³ and T = 15,625 to 500,000 K). The ionization data from orbital-free molecular-dynamics calculations have been fitted with a “Saha-type” model as a function of the CH plasma density and temperature, which exhibits the correct behaviors of continuum lowering and pressure ionization. The thermal conductivities (κ _QMD) of CH, derived directly from the Kohn–Sham molecular-dynamics calculations, are then analytically fitted withmore »« less
Cited by 9Full Text Available

Access journal articles and accepted manuscripts resulting from DOE research funding

Title: Thermal conductivity of InN with point defects from first principles

Access journal articles and accepted manuscripts
resulting from DOE research funding