mp-1178513/BaSnO3/anharm

Space group: Imma (74)
Link: Materials Project
Download: mp-1178513.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16113.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16112.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6985.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6985.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 2x1x2

../../_images/fig_kappa13150.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7067.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6919.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6918.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6919.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6918.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215708.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13151.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26500.png — (b) Computation time