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Title: 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:
 [1];  [1];  [1];  [1];  [1]
  1. 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:
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 = {2016},
month = {5}
}

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