mp-23302/RbI/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-23302.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12986.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12986.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5404.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5404.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 16x16x16, supercell: 4x4x4

../../_images/fig_kappa10152.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5468.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5352.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5351.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5352.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5351.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3318.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10153.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21961.png — (b) Computation time