mp-4718-2/NdTaO4/harm

Equation of state

../../_images/fig_bm5075.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10123.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14065.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10123.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29875.png

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

Summary

../../_images/fig_times17549.png

(a) Computation time