DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations

TL;DR

DynaPhoPy is a computational tool that extracts anharmonic phonon properties from molecular dynamics simulations, enabling temperature-dependent analysis of phonon behavior in materials.

Contribution

The paper introduces DynaPhoPy, a novel code that combines normal-mode decomposition with MD simulations to analyze phonon quasiparticles, including both first-principles and empirical potential approaches.

Findings

Calculated phonon frequencies and linewidths of silicon at various temperatures.

Compared computational results with experimental Raman spectroscopy data.

Demonstrated temperature dependence of phonon properties using different simulation methods.

Abstract

We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-mode-decomposition technique as presented by Sun et al. [T. Sun, D. Zhang, R. Wentzcovitch, 2014]. Using this code we calculated the quasiparticle phonon frequencies and linewidths of crystalline silicon at different temperatures using both of first-principles and the Tersoff empirical potential approaches. In this work we show the dependence of these properties on the temperature using both approaches and compare them with reported experimental data obtained by Raman spectroscopy [M. Balkanski, R. Wallis, E. Haro, 1983 and R. Tsu, J. G. Hernandez, 1982].