mp-27455-2/YCl3/harm

Equation of state

../../_images/fig_bm5930.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12104.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16190.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12104.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211805.png

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

Summary

../../_images/fig_times20507.png

(a) Computation time