mp-7615-2/Rb3TlF6/harm

Equation of state

../../_images/fig_bm2298.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4599.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6422.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4599.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24411.png

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

Summary

../../_images/fig_times8184.png

(a) Computation time