mp-636827/TiO2/harm

Harmonic properties

../../_images/fig_bandos_pr5674.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8167.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5674.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25473.png

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

Summary

../../_images/fig_times10263.png

(a) Computation time