mp-19145-2/Ca4Al6WO16/harm

Harmonic properties

../../_images/fig_bandos_pr13695.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18063.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13695.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213323.png

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

Summary

../../_images/fig_times22983.png

(a) Computation time