mp-570544/ZrSe2Cl12/harm

Harmonic properties

../../_images/fig_bandos_pr6819.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9784.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6819.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26604.png

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

Summary

../../_images/fig_times12240.png

(a) Computation time