mp-861867-2/AcI3/harm

Equation of state

../../_images/fig_bm698.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1766.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1783.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1766.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21597.png

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

Summary

../../_images/fig_times2698.png

(a) Computation time