mp-1408285/TiO2/harm

Harmonic properties

../../_images/fig_bandos_pr14573.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18933.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14573.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214192.png

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

Summary

../../_images/fig_times24245.png

(a) Computation time