mp-776782/Ba6YI15/harm

Harmonic properties

../../_images/fig_bandos_pr2306.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2626.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2306.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22127.png

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

Summary

../../_images/fig_times3755.png

(a) Computation time