mp-30905/Ba3B2N4/harm

Harmonic properties

../../_images/fig_bandos_pr11121.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15072.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11121.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210838.png

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

Summary

../../_images/fig_times19010.png

(a) Computation time