mp-556996/K2LiAlF6/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-556996.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8344.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11734.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo8344.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3402.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3402.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

Force constants

../../_images/fig_fc28106.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times14660.png — (a) Computation time