mp-567129-2/KLaSiC4N8/harm

Equation of state

../../_images/fig_bm3789.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7136.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10131.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7136.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26907.png

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

Summary

../../_images/fig_times12727.png

(a) Computation time