mp-29362-2/GaCuCl4/harm

Equation of state

../../_images/fig_bm5454.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11160.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15123.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11160.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210877.png

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

Summary

../../_images/fig_times19076.png

(a) Computation time