mp-773066/KTa2PO8/harm

Harmonic properties

../../_images/fig_bandos_pr2344.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2709.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2344.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22165.png

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

Summary

../../_images/fig_times3843.png

(a) Computation time