mp-3563/Ba5Nb4O15/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-3563.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10951.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14857.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo10951.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4485.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4485.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

Force constants

../../_images/fig_fc210676.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times18716.png — (a) Computation time