mp-697047/Li3H4Rh/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-697047.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4951.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4951.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2107.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2107.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 16x16x9, supercell: 3x1x1

../../_images/fig_kappa4041.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2139.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2094.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2093.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2094.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2094.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24758.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4042.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8780.png — (b) Computation time