mp-685097-2/HfO2/harm

Equation of state

../../_images/fig_bm2476.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5007.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7023.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5007.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24812.png

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

Summary

../../_images/fig_times8909.png

(a) Computation time