mp-8932-2/Cs2SiP2/harm

Equation of state

../../_images/fig_bm610.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1650.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1585.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1650.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21483.png

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

Summary

../../_images/fig_times2473.png

(a) Computation time