mp-769399/BaTa4O11/harm

Harmonic properties

../../_images/fig_bandos_pr2689.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3255.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2689.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22510.png

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

Summary

../../_images/fig_times4476.png

(a) Computation time