mp-1205945/Ba2UHgO6/harm

Harmonic properties

../../_images/fig_bandos_pr15433.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19813.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15432.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215036.png

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

Summary

../../_images/fig_times25514.png

(a) Computation time