mp-1045304/ZnSb2O6/anharm

Space group: Pmn2_1 (31)
Link: Materials Project
Download: mp-1045304.tar.gz

Harmonic properties

../../_images/fig_bandos_pr17047.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo17046.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7458.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7458.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x13x13, supercell: 2x2x2

../../_images/fig_kappa14066.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7546.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7391.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7390.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7391.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7390.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216599.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa14067.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27792.png — (b) Computation time