mp-7562-2/TaTl3S4/harm

Equation of state

../../_images/fig_bm2284.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4575.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6400.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4575.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24387.png

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

Summary

../../_images/fig_times8148.png

(a) Computation time