mp-759031-2/Bi19O27F3/harm

Equation of state

../../_images/fig_bm1320.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3029.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3883.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3029.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22849.png

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

Summary

../../_images/fig_times5185.png

(a) Computation time