mp-559759-2/CaAlBO4/harm

Equation of state

../../_images/fig_bm3984.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7670.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10773.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7670.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27433.png

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

Summary

../../_images/fig_times13551.png

(a) Computation time