mp-11824-2/Ca3PN/harm

Harmonic properties

../../_images/fig_bandos_pr16477.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20876.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16476.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216054.png

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

Summary

../../_images/fig_times26981.png

(a) Computation time