mp-582161/K3Ta2Ag3Se8/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-582161.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6498.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9354.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo6498.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2655.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2655.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

Force constants

../../_images/fig_fc26288.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times11684.png — (a) Computation time