mp-561352-2/BaNa2Ti2Si4O14/harm

Equation of state

../../_images/fig_bm3889.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7377.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10383.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7377.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27141.png

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

Summary

../../_images/fig_times13071.png

(a) Computation time