mp-16804-2/LiCaPO4/harm

Equation of state

../../_images/fig_bm7236.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14486.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18839.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14486.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214105.png

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

Summary

../../_images/fig_times24118.png

(a) Computation time