mp-13187/Mg2Tl2Mo3O12/harm

Harmonic properties

../../_images/fig_bandos_pr14845.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19219.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14845.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214463.png

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

Summary

../../_images/fig_times24638.png

(a) Computation time