mp-862539/BH6CN3F4/harm

Harmonic properties

../../_images/fig_bandos_pr1777.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1798.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1777.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21607.png

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

Summary

../../_images/fig_times2720.png

(a) Computation time