mp-11000/CaB4O7/harm

Equation of state

../../_images/fig_bm248.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr697.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos576.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo697.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2608.png

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

Summary

../../_images/fig_times998.png

(a) Computation time