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Abstract
AbstractAlthough 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.
Highlights
Lattice dynamics is the study of the collective atomic vibrations in a crystal
Lattice dynamics has since become an important branch of condensed matter physics and is critical for understanding the thermal properties of crystalline solids at finite temperatures.[2,3]
With the advances in density functional theory calculations,[11,12,13,14,15] all the input data needed by lattice dynamics can be obtained by the first-principles approach solely based on the crystal structure and atomic numbers
Summary
First-principles calculations of lattice dynamics and thermal properties of polar solids. 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. Npj Computational Materials (2016) 2, 16006; doi:10.1038/npjcompumats.2016.6; published online 13 May 2016
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