mp-29298/Ba4Ti13O30/harm

Harmonic properties

../../_images/fig_bandos_pr11481.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15481.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11481.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211196.png

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

Summary

../../_images/fig_times19570.png

(a) Computation time