mp-12015/KAg2AsO4/harm

Equation of state

../../_images/fig_bm7589.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15548.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19953.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15547.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215143.png

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

Summary

../../_images/fig_times25699.png

(a) Computation time