mp-1194160/BaHfSi3O9/anharm

Space group: P-6c2 (188)
Link: Materials Project
Download: mp-1194160.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15858.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15857.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6864.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6864.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x7, supercell: 2x2x1

../../_images/fig_kappa12927.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6944.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6798.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6797.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6798.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6797.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215453.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12928.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26134.png — (b) Computation time