mp-1042375/CaCr2O7/harm

Harmonic properties

../../_images/fig_bandos_pr17222.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21692.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17221.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216763.png

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

Summary

../../_images/fig_times28165.png

(a) Computation time