mp-29091/TiCu4S4/harm

Harmonic properties

../../_images/fig_bandos_pr11390.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15381.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11390.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211106.png

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

Summary

../../_images/fig_times19431.png

(a) Computation time