mp-29177/BaTe2F10/harm

Equation of state

../../_images/fig_bm5579.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11425.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15416.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11425.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211141.png

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

Summary

../../_images/fig_times19481.png

(a) Computation time