mp-23535-2/K2ZnBr4/harm

Equation of state

../../_images/fig_bm6351.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12733.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17111.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12733.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212429.png

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

Summary

../../_images/fig_times21607.png

(a) Computation time