mp-28534/CaInBr3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-28534.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11521.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11521.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4777.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4777.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x8, supercell: 3x1x2

../../_images/fig_kappa9013.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4835.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4731.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4730.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4731.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4730.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211236.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9014.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19628.png — (b) Computation time