mp-20098/Ba2PbO4/harm

Equation of state

../../_images/fig_bm6712.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13430.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17803.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13430.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213067.png

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

Summary

../../_images/fig_times22620.png

(a) Computation time