mp-12263-2/LiAuF4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-12263-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15587.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15586.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6737.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6737.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x15, supercell: 1x2x3

../../_images/fig_kappa12687.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6817.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6671.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6670.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6671.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6670.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215182.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12688.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25751.png — (b) Computation time