mp-856/SnO2/anharm

Space group: P4_2/mnm (136)
Link: Materials Project
Download: mp-856.tar.gz

Harmonic properties

../../_images/fig_bandos_pr465.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo465.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all318.png — (a) Grüneisen parameters

../../_images/fig_gruneisen318.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x22, supercell: 2x2x3

../../_images/fig_kappa619.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size320.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime316.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates315.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency316.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp316.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2391.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa620.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times705.png — (b) Computation time