mp-23494/TiBi12O20/harm

Harmonic properties

../../_images/fig_bandos_pr12708.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17083.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12708.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212404.png

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

Summary

../../_images/fig_times21572.png

(a) Computation time