mp-15109-2/SmZn3P3/harm

Equation of state

../../_images/fig_bm7301.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14595.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18975.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14595.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214214.png

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

Summary

../../_images/fig_times24293.png

(a) Computation time