mp-306-2/B2O3/harm

Equation of state

../../_images/fig_bm95.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr361.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos342.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo361.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2299.png

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

Summary

../../_images/fig_times572.png

(a) Computation time