mp-1191012/CaB2H8/anharm

Space group: P4_2/m (84)
Link: Materials Project
Download: mp-1191012.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16044.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16043.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6960.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6960.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x16, supercell: 1x1x2

../../_images/fig_kappa13101.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7041.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6894.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6893.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6894.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6893.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215639.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13102.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26401.png — (b) Computation time