mp-22694-2/LiPPbO4/harm

Equation of state

../../_images/fig_bm6541.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13097.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17479.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13097.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212775.png

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

Summary

../../_images/fig_times22119.png

(a) Computation time