mp-10555/Ba2LiReN4/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-10555.tar.gz

Harmonic properties

../../_images/fig_bandos_pr608.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo608.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all397.png — (a) Grüneisen parameters

../../_images/fig_gruneisen397.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x12x9, supercell: 2x2x2

../../_images/fig_kappa773.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size403.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime395.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates394.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency395.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp395.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2525.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa774.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times891.png — (b) Computation time