mp-6310-2/Ba3YB3O9/harm

Harmonic properties

../../_images/fig_bandos_pr6373.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9220.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6373.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26163.png

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

Summary

../../_images/fig_times11499.png

(a) Computation time