mp-555013/Tl3CO3F/harm

Equation of state

../../_images/fig_bm4451.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8815.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12423.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8815.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28576.png

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

Summary

../../_images/fig_times15460.png

(a) Computation time