mp-677733/K2TiAlP3O12/harm

Harmonic properties

../../_images/fig_bandos_pr5127.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7283.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5127.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24932.png

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

Summary

../../_images/fig_times9192.png

(a) Computation time