mp-5928-2/Al2CdS4/harm

Equation of state

../../_images/fig_bm4873.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9770.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13645.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9770.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29527.png

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

Summary

../../_images/fig_times16984.png

(a) Computation time