mp-694012/Ca3YAl3B4O15/harm

Harmonic properties

../../_images/fig_bandos_pr5064.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7144.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5064.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24869.png

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

Summary

../../_images/fig_times9045.png

(a) Computation time