mp-19212-2/Rb2MoO4/harm

Equation of state

../../_images/fig_bm6839.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13699.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18069.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13699.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213327.png

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

Summary

../../_images/fig_times22992.png

(a) Computation time