mp-685995/Ta6Pb4O19/harm

Equation of state

../../_images/fig_bm2484.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5019.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7050.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5019.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24824.png

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

Summary

../../_images/fig_times8941.png

(a) Computation time