mp-768786/BaYI5/harm

Harmonic properties

../../_images/fig_bandos_pr2598.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3144.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2598.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22419.png

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

Summary

../../_images/fig_times4324.png

(a) Computation time