mp-7251/Ba2YNbO6/harm

Equation of state

../../_images/fig_bm2238.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4492.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6321.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4492.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24304.png

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

Summary

../../_images/fig_times8025.png

(a) Computation time