mp-9478-2/BaSi4O9/anharm

Space group: P-6c2 (188)
Link: Materials Project
Download: mp-9478-2.tar.gz

Equation of state

../../_images/fig_bm369.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1122.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1055.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1122.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all686.png — (a) Grüneisen parameters

../../_images/fig_gruneisen686.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 2x2x1

../../_images/fig_kappa1339.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size695.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime684.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates683.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency684.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp684.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2988.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1340.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1687.png — (b) Computation time