mp-1019520/Ba3Ca2Si2N6/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1019520.tar.gz

Harmonic properties

../../_images/fig_bandos_pr51.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo51.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all42.png — (a) Grüneisen parameters

../../_images/fig_gruneisen42.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x5, supercell: 1x2x1

../../_images/fig_kappa81.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size43.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime42.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates42.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency42.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp42.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc250.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa82.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times88.png — (b) Computation time