mp-722910-2/K2B6H5NO2/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-722910-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4174.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4174.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1830.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1830.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa3509.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1858.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1820.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1819.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1820.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1820.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23987.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3510.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times7334.png — (b) Computation time