mp-755260/Cd4B6O13/anharm

Space group: I-43m (217)
Link: Materials Project
Download: mp-755260.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3668.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3668.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1653.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1653.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 1x1x1

../../_images/fig_kappa3180.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1676.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1643.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1642.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1643.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1643.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23485.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3181.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6379.png — (b) Computation time