mp-561226-2/BTe3O3F15/harm

Equation of state

../../_images/fig_bm3880.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7343.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10336.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7343.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27107.png

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

Summary

../../_images/fig_times13021.png

(a) Computation time