mp-556806-2/BaNa2Si2O6/harm

Equation of state

../../_images/fig_bm4234.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8300.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11677.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8300.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28062.png

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

Summary

../../_images/fig_times14590.png

(a) Computation time