mp-713/KAs/harm

Equation of state

../../_images/fig_bm133.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr440.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos402.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo440.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2366.png

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

Summary

../../_images/fig_times676.png

(a) Computation time