mp-685995-2/Ta6Pb4O19/harm

Harmonic properties

../../_images/fig_bandos_pr5020.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7051.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5020.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24825.png

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

Summary

../../_images/fig_times8942.png

(a) Computation time