mp-19241-2/BaNiO3/harm

Harmonic properties

../../_images/fig_bandos_pr13706.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18076.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13706.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213334.png

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

Summary

../../_images/fig_times23000.png

(a) Computation time