mp-8098/InGaO3/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-8098.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2041.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2041.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1162.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1162.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 22x22x6, supercell: 3x3x1

../../_images/fig_kappa2238.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1176.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1152.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1151.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1152.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1152.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21862.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2239.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times3149.png — (b) Computation time