Anharmonic Lattice Dynamics in Na

Effect of interlayer interactions and lattice distortions on the magnetic ground state and spin dynamics of a geometrically frustrated triangular-lattice antiferromagnet

We investigate the effects of interlayer interactions and lattice distortions on the noncollinear ground state and spin dynamics of a geometrically frustrated triangular-lattice antiferromagnet with implications for the multiferroic phase of doped CuFeO2, where both lattice distortions and anisotropy introduce anharmonic components into the spin ground state. In contrast to the single turn angl...

Advanced Post-Processing Techniques of Molecular Dynamics Simulations in Studying Strong Anharmonic Thermodynamics of Solids

While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons interact with other phonons or with other excitations. We shall see that the phonon-phonon interactions give rise to interesting couplingproblems, and essentially...

Anharmonic lattice dynamics of solid potassium

An intcrionic potential proposed by Dagcns, Rasolt, and Taylor has been used in classical computcrsimulation experiments on solid K at 162.5 and 311 K. Results for the dynamical structure factor S{gre) are compared with lattice-dynamical calculations employing the self-consistent harmonic approximation plus cubic anharmonic corrections. The lattice&ynamical calculations are in good accord with ...

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

Two methods for predicting phonon frequencies and relaxation times are presented. The first is based on quasiharmonic and anharmonic lattice dynamics calculations, and the second is based on a combination of quasiharmonic lattice dynamics calculations and molecular dynamics simulations. These phonon properties are then used with the Boltzmann transport equation under the relaxation-time approxi...

Lattice dynamics of anharmonic solids from first principles