# Thermal conductivity of InN with point defects from first principles

## Abstract

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:

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

- Publication Date:

- 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)

- OSTI Identifier:
- 1461938

- Alternate Identifier(s):
- OSTI ID: 1461233

- Grant/Contract Number:
- AC05-00OR22725

- Resource Type:
- Journal Article: 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)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

### Citation Formats

```
Polanco, Carlos A., and Lindsay, Lucas.
```*Thermal conductivity of InN with point defects from first principles*. United States: N. p., 2018.
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. Mon .
"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 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 = {Mon Jul 23 00:00:00 EDT 2018},

month = {Mon Jul 23 00:00:00 EDT 2018}

}

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

##
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