mp-6575/Ba4NaB3O9/harm

Harmonic properties

../../_images/fig_bandos_pr6473.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9324.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6473.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26263.png

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

Summary

../../_images/fig_times11643.png

(a) Computation time