mp-9318-2/KZrCuSe3/harm

Equation of state

../../_images/fig_bm512.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1435.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1338.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1435.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21287.png

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

Summary

../../_images/fig_times2149.png

(a) Computation time