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

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 u... Full description

Journal Title: npj Computational Materials 2016, Vol.2
Main Author: Yi Wang
Other Authors: Shun-Li Shang , Huazhi Fang , Zi-Kui Liu , Long-Qing Chen
Format: Electronic Article Electronic Article
Language:
Subjects:
ID: ISSN: ; E-ISSN: 2057-3960 ; DOI: 10.1038/npjcompumats.2016.6
Link: http://dx.doi.org/10.1038/npjcompumats.2016.6
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recordid: nature_a10.1038/npjcompumats.2016.6
title: First-principles calculations of lattice dynamics and thermal properties of polar solids
format: Article
creator:
  • Yi Wang
  • Shun-Li Shang
  • Huazhi Fang
  • Zi-Kui Liu
  • Long-Qing Chen
subjects:
  • Materials Science
  • Atomistic Models
  • Computational Methods
  • Engineering
ispartof: npj Computational Materials, 2016, Vol.2
description: 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.
language:
source:
identifier: ISSN: ; E-ISSN: 2057-3960 ; DOI: 10.1038/npjcompumats.2016.6
fulltext: fulltext
issn:
  • 2057-3960
  • 20573960
url: Link


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descriptionAlthough 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.
subjectMaterials Science ; Atomistic Models ; Computational Methods ; Engineering;
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