mp-722910/K2B6H5NO2/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-722910.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4173.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4173.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1829.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1829.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x10, supercell: 2x1x1

../../_images/fig_kappa3507.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1857.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1819.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1818.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1819.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1819.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23986.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3508.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times7333.png — (b) Computation time