mp-1386640/TiO2/harm

Harmonic properties

../../_images/fig_bandos_pr15033.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19378.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15032.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214650.png

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

Summary

../../_images/fig_times24878.png

(a) Computation time