mp-17864-2/BaNaB9O15/harm

Equation of state

../../_images/fig_bm7035.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14049.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18428.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14049.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213677.png

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

Summary

../../_images/fig_times23505.png

(a) Computation time