mp-558430-2/BaB2F8/harm

Equation of state

../../_images/fig_bm4123.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8020.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11281.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8020.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27782.png

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

Summary

../../_images/fig_times14141.png

(a) Computation time