mp-29104/Ti3Zn2O8/harm

Harmonic properties

../../_images/fig_bandos_pr11396.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15384.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11396.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211112.png

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

Summary

../../_images/fig_times19437.png

(a) Computation time