mp-14972-2/Ba3ScB3O9/anharm

Space group: P6_3cm (185)
Link: Materials Project
Download: mp-14972-2.tar.gz

Equation of state

../../_images/fig_bm7285.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14562.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18921.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14562.png — (c) Thermodynamic properties

Thermal conductivity

Force constants

../../_images/fig_fc214181.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times24230.png — (a) Computation time