mp-557711-2/K3Nb3B2O12/harm

Equation of state

../../_images/fig_bm4180.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8166.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11482.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8166.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27928.png

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

Summary

../../_images/fig_times14372.png

(a) Computation time