138 citations · 625 across the 15 of their papers we have counts for
10 papers · 1 filter
Wave theory of lattice dynamics
Paul Tangney
I present the mathematical structure of classical phonon theory in a general form, which emphasizes the wave natures of phonons, and which can serve as a robust foundation for furt…
Ultrafast polarization switching in BaTiO by photoactivation of its ferroelectric and central modes
Fangyuan Gu, Paul Tangney
We use molecular dynamics simulations with machine-learned atomistic force fields to simulate photoexcitation of BaTiO3 by a femtosecond laser pulse whose photon energy exceeds the…
Breakdown of phonon band theory in MgO
Gabriele Coiana, Johannes Lischner, Paul Tangney
We present a series of detailed images of the distribution of kinetic energy among frequencies and wavevectors in the bulk of an MgO crystal as it is heated slowly until it melts.…
Melting slope of MgO from molecular dynamics and density functional theory
Paul Tangney, Sandro Scandolo
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temper…
A polarizable interatomic force field for TiO parameterized using density functional theory
X. J. Han, L. Bergqvist, P. H. Dederichs +4
We report a classical interatomic force field for TiO, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structu…
Giant Wave-Drag Enhancement of Friction in Sliding Carbon Nanotubes
Paul Tangney, Marvin L. Cohen, Steven G. Louie
Molecular dynamics simulations of coaxial carbon nanotubes in relative sliding motion reveal a striking enhancement of friction when phonons whose group velocity is close to the sl…