mp-1227338/Be3ZnO4/anharm

Space group: I-42m (121)
Link: Materials Project
Download: mp-1227338.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15117.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15116.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6490.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6490.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x18x18, supercell: 2x2x2

../../_images/fig_kappa12210.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6567.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6424.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6423.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6424.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6423.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214732.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12211.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25018.png — (b) Computation time