mp-758379/Y11Ta5O28/harm

Equation of state

../../_images/fig_bm1511.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3247.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4301.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3247.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23066.png

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

Summary

../../_images/fig_times5631.png

(a) Computation time