mp-37405/Al5CuSe8/harm

Harmonic properties

../../_images/fig_bandos_pr10588.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14509.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10588.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210323.png

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

Summary

../../_images/fig_times18197.png

(a) Computation time