mp-1103502/CaB2H10N2/harm

Harmonic properties

../../_images/fig_bandos_pr16581.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20958.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16580.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216156.png

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

Summary

../../_images/fig_times27127.png

(a) Computation time