mp-23184-2/BCl3/harm

Harmonic properties

../../_images/fig_bandos_pr12937.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17328.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12937.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212630.png

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

Summary

../../_images/fig_times21890.png

(a) Computation time