mp-6799-2/LiCa4B3N6/anharm

Space group: Im-3m (229)
Link: Materials Project
Download: mp-6799-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6171.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9043.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo6171.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2505.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2505.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 1x1x1

../../_images/fig_kappa4765.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2537.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2487.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2486.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2487.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2486.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25962.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4766.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11247.png — (b) Computation time