mp-1020717/Zn2SiO4/anharm

Space group: Imma (74)
Link: Materials Project
Download: mp-1020717.tar.gz

Harmonic properties

../../_images/fig_bandos_pr132.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo132.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all74.png — (a) Grüneisen parameters

../../_images/fig_gruneisen74.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 2x1x1

../../_images/fig_kappa143.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size76.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime74.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates74.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency74.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp74.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2131.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa144.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times229.png — (b) Computation time