mp-717/B2O3/harm

Harmonic properties

../../_images/fig_bandos_pr442.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos404.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo442.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all299.png

(a) Grüneisen parameters

../../_images/fig_gruneisen299.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc2368.png

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

Summary

../../_images/fig_times678.png

(a) Computation time