mp-7617-2/Rb3YF6/harm

Equation of state

../../_images/fig_bm2299.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4601.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6424.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4601.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24413.png

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

Summary

../../_images/fig_times8186.png

(a) Computation time