mp-29080/Na3YBr6/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-29080.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11384.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11384.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4715.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4715.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x9x6, supercell: 2x2x1

../../_images/fig_kappa8900.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4774.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4671.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4670.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4671.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4670.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211100.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8901.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19422.png — (b) Computation time