mp-1020627/SrLiAl3N4/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-1020627.tar.gz

Harmonic properties

../../_images/fig_bandos_pr112.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo112.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all66.png — (a) Grüneisen parameters

../../_images/fig_gruneisen66.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x9x7, supercell: 2x2x1

../../_images/fig_kappa129.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size68.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime66.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates66.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency66.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp66.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2111.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa130.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times190.png — (b) Computation time