mp-4658/LaB3O6/harm

Equation of state

../../_images/fig_bm5061.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10104.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14036.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10104.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29856.png

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

Summary

../../_images/fig_times17517.png

(a) Computation time