mp-1001017-2/ZnIn2Se4/anharm

Space group: Fd-3m (227)
Link: Materials Project
Download: mp-1001017-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr256.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos253.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo256.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all171.png — (a) Grüneisen parameters

../../_images/fig_gruneisen171.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 10x10x10, supercell: 1x1x1

../../_images/fig_kappa333.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size173.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime170.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates169.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency170.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp170.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc329.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa334.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times407.png — (b) Computation time