mp-2254-2/Al2O3/harm

Equation of state

../../_images/fig_bm6594.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13184.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17583.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13184.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212842.png

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

Summary

../../_images/fig_times22264.png

(a) Computation time