mp-1102015/ThTlCuSe3/harm

Harmonic properties

../../_images/fig_bandos_pr16521.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20915.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16520.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216096.png

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

Summary

../../_images/fig_times27048.png

(a) Computation time