mp-370-2/CdS/harm

Equation of state

../../_images/fig_bm102.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr370.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos354.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo370.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2305.png

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

Summary

../../_images/fig_times589.png

(a) Computation time