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

@inproceedings{Wang2016FirstprinciplesCO,
  title={First-principles calculations of lattice dynamics and thermal properties of polar solids},
  author={Yi Wang and S. Shang and H. Fang and Zi-kui Liu and Long-Qing Chen},
  year={2016}
}
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… Expand
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