mp-1020632/RbB3O5/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1020632.tar.gz

Harmonic properties

../../_images/fig_bandos_pr116.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos134.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo116.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all69.png — (a) Grüneisen parameters

../../_images/fig_gruneisen69.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x7, supercell: 1x2x1

../../_images/fig_kappa135.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size71.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime69.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates69.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency69.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp69.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2115.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa136.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times196.png — (b) Computation time