mp-1025396/NbTl3Se4/harm

Harmonic properties

../../_images/fig_bandos_pr17162.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo17161.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc216704.png

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

Summary

../../_images/fig_times27991.png

(a) Computation time