mp-757953/ThNb4O12/harm

Equation of state

../../_images/fig_bm1476.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3204.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4229.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3204.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23023.png

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

Summary

../../_images/fig_times5554.png

(a) Computation time