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 PeierlsBoltzmann transport equation. Our parameterfree calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonondefect 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 firstorder 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 lowfrequency region below 2 THz. Here, this work elucidates important properties of phonondefect scattering in thermal transport and demonstrates the predictive power of the coupling of PeierlsBoltzmann transport, Green's function methods, and density functional theory.
 Authors:

^{[1]};
^{[1]}
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 98; Journal Issue: 1; Journal ID: ISSN 24699950
 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) (SC22)
 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.
Polanco, Carlos A., & Lindsay, Lucas. Thermal conductivity of InN with point defects from first principles. United States. doi:10.1103/PhysRevB.98.014306.
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.
@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 PeierlsBoltzmann transport equation. Our parameterfree calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonondefect 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 firstorder 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 lowfrequency region below 2 THz. Here, this work elucidates important properties of phonondefect scattering in thermal transport and demonstrates the predictive power of the coupling of PeierlsBoltzmann 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}
}
Works referenced in this record:
Effect of point defects on the decay of the longitudinal optical mode
journal, May 2002
journal, May 2002
 Klemens, P. G.
 Physica B: Condensed Matter, Vol. 316317, p. 413416
From ultrasoft pseudopotentials to the projector augmentedwave method
journal, January 1999
journal, January 1999
 Kresse, G.; Joubert, D.
 Physical Review B, Vol. 59, Issue 3, p. 17581775