First-principles calculations identify a pressure-tunable antipolar phase in hexagonal LaN with antiferroelectric-like behavior and a switchable energy barrier to the wurtzite polar phase.
Togo, First-principles phonon calculations with phonopy and phono3py, J
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A tight-binding ladder model with moiré shift and Coulomb repulsion hosts an out-of-phase incommensurate CDW whose neutral acoustic phasons have speed set by the moiré parameter and inter-leg tunneling.
Phonon spin in complex lattices is collective interference of atomic vibrations, appearing as dipole moment rotation that induces distinct infrared circular dichroism spectra in chiral materials and Weyl phonon systems.
A numerical framework using self-consistent phonon renormalization extended to third- and fourth-order force constants is applied to phonon dispersion, linewidths, and temperature-dependent lattice thermal conductivity in NaCl, AgI, cBN, and 3C-SiC.
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Ab initio Investigation of Thermal Transport in Insulators: Unveiling the Roles of Phonon Renormalization and Higher-Order Anharmonicity
A numerical framework using self-consistent phonon renormalization extended to third- and fourth-order force constants is applied to phonon dispersion, linewidths, and temperature-dependent lattice thermal conductivity in NaCl, AgI, cBN, and 3C-SiC.