mp-753917-2/Y2HfO5/harm

Equation of state

../../_images/fig_bm1842.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3768.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5018.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3768.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23583.png

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

Summary

../../_images/fig_times6531.png

(a) Computation time