mp-559066/Ba3YB9O18/harm

Harmonic properties

../../_images/fig_bandos_pr7851.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11017.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7851.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27614.png

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

Summary

../../_images/fig_times13837.png

(a) Computation time