mp-569287-2/TlPAuSe3/harm

Equation of state

../../_images/fig_bm3740.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7011.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9994.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7011.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26788.png

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

Summary

../../_images/fig_times12535.png

(a) Computation time