mp-554240/NaCa4B3O9/harm

Harmonic properties

../../_images/fig_bandos_pr8946.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12620.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8946.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28707.png

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

Summary

../../_images/fig_times15682.png

(a) Computation time