mp-21922-2/Te3Pb2O8/harm

Equation of state

../../_images/fig_bm6676.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13369.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17726.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13369.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213009.png

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

Summary

../../_images/fig_times22518.png

(a) Computation time