mp-29116/Ta3SeI7/harm

Harmonic properties

../../_images/fig_bandos_pr11402.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15387.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11402.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211118.png

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

Summary

../../_images/fig_times19443.png

(a) Computation time