mp-19138/BaNiO3/harm

Equation of state

../../_images/fig_bm6835.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13691.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18059.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13691.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213319.png

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

Summary

../../_images/fig_times22979.png

(a) Computation time