mp-541629-2/BaGaF5/harm

Equation of state

../../_images/fig_bm4770.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9537.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13351.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9537.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29298.png

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

Summary

../../_images/fig_times16593.png

(a) Computation time