mp-754103/CaNiO3/harm

Harmonic properties

../../_images/fig_bandos_pr3792.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5042.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3792.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23607.png

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

Summary

../../_images/fig_times6565.png

(a) Computation time