mp-630528/InS/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-630528.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5619.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5619.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2350.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2350.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x7x13, supercell: 3x2x3

../../_images/fig_kappa4489.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2381.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2335.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2334.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2335.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2335.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25420.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4490.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10133.png — (b) Computation time