mp-561028/K2Cr2O7/harm

Harmonic properties

../../_images/fig_bandos_pr7623.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10713.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7623.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27386.png

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

Summary

../../_images/fig_times13480.png

(a) Computation time