mp-1191341/Te2H2O3F4/harm

Harmonic properties

../../_images/fig_bandos_pr15726.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20087.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15725.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215321.png

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

Summary

../../_images/fig_times25907.png

(a) Computation time