mp-29060/Ba5Si2N6/harm

Harmonic properties

../../_images/fig_bandos_pr11379.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15368.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11379.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211095.png

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

Summary

../../_images/fig_times19414.png

(a) Computation time