Fourier projection algorithm for calculating phonon dispersion relations of crystals

Shaoqing Wang & Chao Cheng
We propose a Fourier projection algorithm and demonstrate its superiority for calculation of the phonon dispersion relations of 2D and 3D crystals based on the atomic coordinate trajectories from supercell molecular dynamics/first-principle molecular dynamics simulations. The lattice vibration states are described in a six-dimensional phase space composed of lattice and wave vectors. Phonon dispersion information in the first Brillouin zone sampled with a k-mesh grid of N×N×N is generated by Fourier projection of the lattice...
2 citations reported since publication in 2021.
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