mp-3887/Li3GaN2/anharm

Space group: Ia-3 (206)
Link: Materials Project
Download: mp-3887.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10665.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10665.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4337.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4337.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x9, supercell: 1x1x1

../../_images/fig_kappa8183.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4389.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4294.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4293.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4294.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4293.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210398.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8184.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18309.png — (b) Computation time