mp-556659-2/La3TiCl5O4/harm

Equation of state

../../_images/fig_bm4345.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8579.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12069.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8579.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28340.png

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

Summary

../../_images/fig_times15058.png

(a) Computation time