mp-17020-2/TiTl2Ge3O9/harm

Equation of state

../../_images/fig_bm7094.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14164.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18559.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14164.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213792.png

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

Summary

../../_images/fig_times23679.png

(a) Computation time