mp-19138-2/BaNiO3/harm

Harmonic properties

../../_images/fig_bandos_pr13692.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18060.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13692.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213320.png

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

Summary

../../_images/fig_times22980.png

(a) Computation time