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3 results for “phonon dispersion”
Phonon dispersion and eigenvectors of Cd2Re2O7
<p>This dataset includes the raw data in YAML format obtained from the Phononpy calculations for the tetragonal Cd2Re2O7. One can use this dataset for visualizing the phonon spectra, and the phonon displacement pattern at any q-point (for example, the N point).</p>
Fourier projection algorithm for calculating phonon dispersion relations of crystals
<p>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 vibration frequencies in the supercell by N×N×N primitive cells, the dispersion relations along high-symmetry paths are retrieved therefrom. Our algorithm is physically intuitive, computationally convenient, and universally applicable. As examples of application, the successful dispersion relation calculations of 2D graphene, 3D BCC-Fe and FCC-Cu are presented. This algorithm shows the correspondence between real and reciprocal lattices, that is, the spatial information in the states of the lattice vibration were preserved. The high-symmetry paths of the first Brillouin zone in the reciprocal lattice primitive cells of the hexagonal, BCC, and FCC lattice were also given in detail. In combination with first-principles molecular dynamics, as long as the interatomic force is accurately known, reliable and accurate dispersion relation can be achieved by this Fourier projection algorithm.</p>
Fourier projection algorithm for calculating phonon dispersion relations of crystals
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