mp-581963-3/K4Hf3Te17/harm

Equation of state

../../_images/fig_bm3440.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6486.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9339.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6486.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26276.png

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

Summary

../../_images/fig_times11664.png

(a) Computation time