mp-561366/CaCl2O4/harm

Harmonic properties

../../_images/fig_bandos_pr7380.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7380.png

(b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3101.png

(a) Grüneisen parameters

../../_images/fig_gruneisen3101.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc27144.png

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

Summary

../../_images/fig_times13075.png

(a) Computation time