mp-1042495/Ti3Zn2O8/harm

Harmonic properties

../../_images/fig_bandos_pr17226.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21701.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17225.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216767.png

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

Summary

../../_images/fig_times28175.png

(a) Computation time