mp-5214/TiTe3O8/harm

Harmonic properties

../../_images/fig_bandos_pr9918.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13833.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9918.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29672.png

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

Summary

../../_images/fig_times17234.png

(a) Computation time