mp-28334-2/Tl4SiSe4/harm

Equation of state

../../_images/fig_bm5759.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11808.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15823.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11808.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211519.png

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

Summary

../../_images/fig_times20041.png

(a) Computation time