# First-principles calculations of lattice dynamics and thermal properties of polar solids

## Abstract

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until recently. It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical first-principles calculations, leading to an artificial macroscopic electric field. In conclusion, the article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to accurately predicting the phonon and associated thermal properties, and its implementations in a number of existing phonon codes.

- Authors:

- The Pennsylvania State Univ., University Park, PA (United States)

- Publication Date:

- Research Org.:
- Pennsylvania State Univ., University Park, PA (United States)

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

- OSTI Identifier:
- 1434899

- Grant/Contract Number:
- FG02-07ER46417

- Resource Type:
- Journal Article: Accepted Manuscript

- Journal Name:
- npj Computational Materials

- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2057-3960

- Publisher:
- Nature Publishing Group

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; Atomistic models; Computational methods

### Citation Formats

```
Wang, Yi, Shang, Shun -Li, Fang, Huazhi, Liu, Zi -Kui, and Chen, Long -Qing.
```*First-principles calculations of lattice dynamics and thermal properties of polar solids*. United States: N. p., 2016.
Web. doi:10.1038/npjcompumats.2016.6.

```
Wang, Yi, Shang, Shun -Li, Fang, Huazhi, Liu, Zi -Kui, & Chen, Long -Qing.
```*First-principles calculations of lattice dynamics and thermal properties of polar solids*. United States. doi:10.1038/npjcompumats.2016.6.

```
Wang, Yi, Shang, Shun -Li, Fang, Huazhi, Liu, Zi -Kui, and Chen, Long -Qing. Fri .
"First-principles calculations of lattice dynamics and thermal properties of polar solids". United States.
doi:10.1038/npjcompumats.2016.6. https://www.osti.gov/servlets/purl/1434899.
```

```
@article{osti_1434899,
```

title = {First-principles calculations of lattice dynamics and thermal properties of polar solids},

author = {Wang, Yi and Shang, Shun -Li and Fang, Huazhi and Liu, Zi -Kui and Chen, Long -Qing},

abstractNote = {Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until recently. It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical first-principles calculations, leading to an artificial macroscopic electric field. In conclusion, the article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to accurately predicting the phonon and associated thermal properties, and its implementations in a number of existing phonon codes.},

doi = {10.1038/npjcompumats.2016.6},

journal = {npj Computational Materials},

number = 1,

volume = 2,

place = {United States},

year = {Fri May 13 00:00:00 EDT 2016},

month = {Fri May 13 00:00:00 EDT 2016}

}

*Citation information provided by*

Web of Science

Web of Science

Works referenced in this record:

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