mp-777233-2/BaYF5/harm

Equation of state

../../_images/fig_bm1124.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2320.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2651.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2320.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22141.png

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

Summary

../../_images/fig_times3784.png

(a) Computation time