mp-28040-2/HfB4H16/harm

Equation of state

../../_images/fig_bm5870.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12015.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16073.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12015.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211718.png

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

Summary

../../_images/fig_times20364.png

(a) Computation time