mp-1105440/TlInP2S6/harm

Harmonic properties

../../_images/fig_bandos_pr16221.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20671.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16220.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215814.png

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

Summary

../../_images/fig_times26700.png

(a) Computation time