mp-674328-2/ZnIn2S4/anharm

Space group: P2/m (10)
Link: Materials Project
Download: mp-674328-2.tar.gz

Equation of state

../../_images/fig_bm2645.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5420.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5420.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2253.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2253.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x18x5, supercell: 2x4x1

../../_images/fig_kappa4310.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2284.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2239.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2238.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2239.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2239.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25225.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4311.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9826.png — (b) Computation time