mp-12829-2/LiCaGaF6/anharm

Space group: P-31c (163)
Link: Materials Project
Download: mp-12829-2.tar.gz

Equation of state

../../_images/fig_bm7665.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15703.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15702.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6799.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6799.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x7, supercell: 2x2x2

../../_images/fig_kappa12809.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6879.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6733.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6732.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6733.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6732.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215298.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12810.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25884.png — (b) Computation time