mp-557072/Ba3TiNb4O15/harm

Equation of state

../../_images/fig_bm4255.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8361.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11753.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8361.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28123.png

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

Summary

../../_images/fig_times14686.png

(a) Computation time