mp-998787/CaTlCl3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-998787.tar.gz

Harmonic properties

../../_images/fig_bandos_pr748.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo748.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all503.png — (a) Grüneisen parameters

../../_images/fig_gruneisen503.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x10x7, supercell: 3x2x2

../../_images/fig_kappa979.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size510.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime501.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates500.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency501.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp501.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2651.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa980.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1131.png — (b) Computation time