mp-776825-2/BaY3F11/harm

Equation of state

../../_images/fig_bm1113.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2308.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2628.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2308.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22129.png

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

Summary

../../_images/fig_times3757.png

(a) Computation time