General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials

Abstract The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general invariance and equilibrium conditions of the lattice...

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Bibliographic Details
Main Authors: Changpeng Lin, Samuel Poncé, Nicola Marzari
Format: Article
Language:English
Published: Nature Portfolio 2022-11-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-022-00920-6