mp-3751-2/AlTlF4/harm

Equation of state

../../_images/fig_bm5410.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10998.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14907.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10998.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210722.png

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

Summary

../../_images/fig_times18783.png

(a) Computation time