mp-558370/Ca3TiBe2Si2As6O20/harm

Harmonic properties

../../_images/fig_bandos_pr8006.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11261.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8006.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27768.png

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

Summary

../../_images/fig_times14119.png

(a) Computation time