mp-18373-2/ZnSe2O5/anharm

Space group: Pbcn (60)
Link: Materials Project
Download: mp-18373-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13858.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13858.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5851.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5851.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x6x11, supercell: 2x1x2

../../_images/fig_kappa11006.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5924.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5794.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5793.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5794.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5793.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213486.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11007.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23233.png — (b) Computation time