Self-Consistent Phonon Formulation of Anharmonic Lattice Dynamics

Abstract

The self-consistent phonon theory of anharmonic lattice dynamics is derived via a stationary functional formulation. The crystal dynamics is approximated by a set of damped oscillators, and these are used to construct a trial action, analytically continued into the complex time-temperature plane. Using the action, a free-energy functional is required to be stationary with respect to the trial oscillators. The resulting phonon modes are undamped at the first order of approximation, whereas to second order the phonon spectral function is determined self-consistently. Expressions are obtained in first order for various thermodynamic derivatives, such as pressure, elastic constants, specific heats, and thermal expansion.