mp-571313-2/HfSe2Cl12/harm

Equation of state

../../_images/fig_bm3708.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6928.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9920.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6928.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26707.png

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

Summary

../../_images/fig_times12426.png

(a) Computation time