mp-1223790/K3BrCl2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-1223790.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15350.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15349.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6633.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6633.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 16x16x6, supercell: 3x3x2

../../_images/fig_kappa12490.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6711.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6567.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6566.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6567.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6566.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3397.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12491.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25386.png — (b) Computation time