mp-1986/ZnO/anharm

Space group: F-43m (216)
Link: Materials Project
Download: mp-1986.tar.gz

Harmonic properties

../../_images/fig_bandos_pr249.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo249.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all165.png — (a) Grüneisen parameters

../../_images/fig_gruneisen165.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 25x25x25, supercell: 2x2x2

../../_images/fig_kappa320.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size166.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime164.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates163.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency164.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp164.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc326.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa321.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times400.png — (b) Computation time