mp-754920/BaYF5/harm

Harmonic properties

../../_images/fig_bandos_pr3619.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4845.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3619.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23437.png

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

Summary

../../_images/fig_times6298.png

(a) Computation time