mp-4002/Li2ZrF6/anharm

Space group: P-31m (162)
Link: Materials Project
Download: mp-4002.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10300.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10300.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4150.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4150.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x16, supercell: 2x2x3

../../_images/fig_kappa7826.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4206.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4112.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4111.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4112.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4111.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210050.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7827.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17801.png — (b) Computation time