mp-557233-2/AlTlF4/harm

Equation of state

../../_images/fig_bm4266.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8395.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11800.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8395.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28157.png

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

Summary

../../_images/fig_times14742.png

(a) Computation time