mp-31321/LaC6N9/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-31321.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10748.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14673.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo10748.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4376.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4376.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x7, supercell: 2x1x1

../../_images/fig_kappa8261.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4428.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4333.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4332.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4333.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4332.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210480.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8262.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18436.png — (b) Computation time