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

Research output: Contribution to journalReview article

56 Citations (Scopus)

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. 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.

Original languageEnglish (US)
Article number16006
Journalnpj Computational Materials
Volume2
DOIs
StatePublished - May 13 2016

Fingerprint

Lattice Dynamics
First-principles Calculation
Lattice vibrations
Thermal Properties
Dynamic Properties
Phonon
Thermodynamic properties
Polarization
Vibration
Probability density function
Approach Space
Electric fields
Boundary conditions
Periodic Boundary Conditions
Density Function
Periodicity
Electric Field
Interaction

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

@article{d59b57bdb3024a0b86f94be1262a5881,
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. 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.",
author = "Yi Wang and Shang, {Shun Li} and Huazhi Fang and Liu, {Zi Kui} and Chen, {Long Qing}",
year = "2016",
month = "5",
day = "13",
doi = "10.1038/npjcompumats.2016.6",
language = "English (US)",
volume = "2",
journal = "npj Computational Materials",
issn = "2057-3960",
publisher = "Nature Publishing Group",

}

TY - JOUR

T1 - First-principles calculations of lattice dynamics and thermal properties of polar solids

AU - Wang, Yi

AU - Shang, Shun Li

AU - Fang, Huazhi

AU - Liu, Zi Kui

AU - Chen, Long Qing

PY - 2016/5/13

Y1 - 2016/5/13

N2 - 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. 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.

AB - 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. 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.

UR - http://www.scopus.com/inward/record.url?scp=85041350931&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85041350931&partnerID=8YFLogxK

U2 - 10.1038/npjcompumats.2016.6

DO - 10.1038/npjcompumats.2016.6

M3 - Review article

AN - SCOPUS:85041350931

VL - 2

JO - npj Computational Materials

JF - npj Computational Materials

SN - 2057-3960

M1 - 16006

ER -