mp-14951-2/Rb3AlO3/harm

Equation of state

../../_images/fig_bm7282.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14555.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18915.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14555.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214174.png

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

Summary

../../_images/fig_times24223.png

(a) Computation time