mp-772018/Ba3YI9/harm

Harmonic properties

../../_images/fig_bandos_pr2517.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3017.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2517.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22338.png

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

Summary

../../_images/fig_times4176.png

(a) Computation time