mp-1223660/InGaN2/anharm

Space group: P3m1 (156)
Link: Materials Project
Download: mp-1223660.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15348.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15347.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6631.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6631.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 22x22x13, supercell: 4x4x2

../../_images/fig_kappa12486.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6709.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6565.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6564.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6565.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6564.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214952.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12487.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25384.png — (b) Computation time