mp-1888/RbGe/anharm

Space group: P-43n (218)
Link: Materials Project
Download: mp-1888.tar.gz

Harmonic properties

../../_images/fig_bandos_pr238.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo238.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all156.png — (a) Grüneisen parameters

../../_images/fig_gruneisen156.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x5x5, supercell: 1x1x1

../../_images/fig_kappa302.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size157.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime155.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates154.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency155.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp155.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2214.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa303.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times387.png — (b) Computation time