mp-998745/TlZnF3/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-998745.tar.gz

Harmonic properties

../../_images/fig_bandos_pr746.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo746.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all501.png — (a) Grüneisen parameters

../../_images/fig_gruneisen501.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x17, supercell: 3x3x3

../../_images/fig_kappa975.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size508.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime499.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates498.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency499.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp499.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2649.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa976.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1120.png — (b) Computation time