Calculation of phonon spectrum for noble metals by modified analytic embedded atom method (MAEAM)

摘要

In the harmonic approximation, the atomic force constants are derived and the phonon dispersion curves along four major symmetry directions [00 zeta], [0 zeta zeta], [zeta zeta zeta] and [zeta 01] (or Delta, Sigma, Lambda and Z in group-theory notation) are calculated for four noble metals Cu, Ag, Au and Pt by combining the modified analytic embedded atom method (MAEAM) with the theory of lattice dynamics. A good agreement between calculations and measurements, especially for lower frequencies, shows that the MAEAM provides a reasonable description of lattice dynamics in noble metals.