mp-9427-2/NaYP2O7/harm

Equation of state

../../_images/fig_bm533.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1479.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1371.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1479.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21331.png

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

Summary

../../_images/fig_times2203.png

(a) Computation time