mp-557711/K3Nb3B2O12/harm

Harmonic properties

../../_images/fig_bandos_pr8165.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11481.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8165.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27927.png

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

Summary

../../_images/fig_times14371.png

(a) Computation time