mp-863026-2/SmCl3/harm

Equation of state

../../_images/fig_bm545.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1505.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1407.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1505.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21354.png

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

Summary

../../_images/fig_times2248.png

(a) Computation time