mp-27649/BaU2O7/harm

Harmonic properties

../../_images/fig_bandos_pr12172.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16285.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12172.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211872.png

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

Summary

../../_images/fig_times20626.png

(a) Computation time