mp-11321-2/Y3TaO7/harm

Equation of state

../../_images/fig_bm7775.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16798.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21121.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16797.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216356.png

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

Summary

../../_images/fig_times27420.png

(a) Computation time