mp-15514/NaSe2/harm

Harmonic properties

../../_images/fig_bandos_pr14648.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19025.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14648.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214267.png

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

Summary

../../_images/fig_times24362.png

(a) Computation time