mp-10289/CaB2C2/anharm

Space group: I4/mcm (140)
Link: Materials Project
Download: mp-10289.tar.gz

Harmonic properties

../../_images/fig_bandos_pr533.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo533.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all362.png — (a) Grüneisen parameters

../../_images/fig_gruneisen362.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 2x2x1

../../_images/fig_kappa702.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size366.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime360.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates359.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency360.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp360.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2453.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa703.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times792.png — (b) Computation time