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

Yi Wang, Shun Li Shang, Huazhi Fang, Zi Kui Liu, Long Qing Chen

Research output: Contribution to journalReview articlepeer-review

121 Scopus citations


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
StatePublished - May 13 2016

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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