mp-23902-2/PH3O4/harm

Equation of state

../../_images/fig_bm6240.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12546.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16883.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12546.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212244.png

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

Summary

../../_images/fig_times21324.png

(a) Computation time