mp-556804-2/PrAl3B4O12/harm

Equation of state

../../_images/fig_bm4233.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8298.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11675.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8298.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28060.png

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

Summary

../../_images/fig_times14588.png

(a) Computation time