mp-15622-2/HfSe3/harm

Equation of state

../../_images/fig_bm7167.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14303.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18705.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14303.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213931.png

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

Summary

../../_images/fig_times23885.png

(a) Computation time