mp-561226/BTe3O3F15/harm

Harmonic properties

../../_images/fig_bandos_pr7342.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10335.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7342.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27106.png

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

Summary

../../_images/fig_times13020.png

(a) Computation time