mp-756160-2/Er3TaO7/harm

Equation of state

../../_images/fig_bm1742.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3543.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4745.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3543.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23361.png

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

Summary

../../_images/fig_times6167.png

(a) Computation time