mp-13997-2/RbAlF4/harm

Equation of state

../../_images/fig_bm7539.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15030.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19373.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15029.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214647.png

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

Summary

../../_images/fig_times24871.png

(a) Computation time