mp-18407/BaSiO3/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-18407.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13867.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18264.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo13867.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5855.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5855.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x5, supercell: 2x1x1

../../_images/fig_kappa11015.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5929.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5798.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5797.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5798.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5797.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213495.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11016.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23248.png — (b) Computation time