mp-1001017/ZnIn2Se4/anharm

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

Equation of state

../../_images/fig_bm60.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr255.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos252.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo255.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all170.png — (a) Grüneisen parameters

../../_images/fig_gruneisen170.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa330.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size171.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon, supercell 2x2x2 — q-mesh: 10x10x10, supercell: 2x2x2

../../_images/fig_kappa331.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size172.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime169.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates168.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency169.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp169.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc328.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa332.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times406.png — (b) Computation time