mp-8938-2/Si2Mo/harm

Equation of state

../../_images/fig_bm612.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1654.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1588.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1654.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21487.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2478.png

(a) Computation time