mp-7038/TlPd2Se3/harm

Harmonic properties

../../_images/fig_bandos_pr4779.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6657.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4779.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24590.png

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

Summary

../../_images/fig_times8479.png

(a) Computation time