mp-758038/La2Ti3O9/harm

Harmonic properties

../../_images/fig_bandos_pr3211.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4246.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3211.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23030.png

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

Summary

../../_images/fig_times5571.png

(a) Computation time