mp-568100/ReNCl4/harm

Equation of state

../../_images/fig_bm3836.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7243.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10228.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7243.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27010.png

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

Summary

../../_images/fig_times12873.png

(a) Computation time