mp-556637-2/Ba6Na2Nb2P2O17/harm

Equation of state

../../_images/fig_bm4344.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8574.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12059.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8574.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28335.png

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

Summary

../../_images/fig_times15047.png

(a) Computation time