mp-555191/La3Si2Cl3O7/harm

Equation of state

../../_images/fig_bm4477.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8868.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12500.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8868.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28629.png

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

Summary

../../_images/fig_times15553.png

(a) Computation time