mp-9275-2/Th2Ta6O19/harm

Equation of state

../../_images/fig_bm508.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1420.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1332.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1420.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21272.png

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

Summary

../../_images/fig_times2134.png

(a) Computation time