mp-3575/Ca3B2O6/anharm

Space group: R-3c (167)
Link: Materials Project
Download: mp-3575.tar.gz

Equation of state

../../_images/fig_bm5384.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10953.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14859.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo10953.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4486.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4486.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x1 — q-mesh: 11x11x11, supercell: 2x2x1

../../_images/fig_kappa8472.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4540.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4442.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4441.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4442.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4441.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210678.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times18718.png — (a) Computation time