mp-571333-2/Ca5Si2N6/harm

Equation of state

../../_images/fig_bm3709.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6931.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9923.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6931.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26710.png

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

Summary

../../_images/fig_times12429.png

(a) Computation time