mp-13827-2/CaB2O4/anharm

Space group: Pa-3 (205)
Link: Materials Project
Download: mp-13827-2.tar.gz

Equation of state

../../_images/fig_bm7511.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14974.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19336.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14973.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6428.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6428.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x7, supercell: 1x1x1

../../_images/fig_kappa12088.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6505.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6362.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6361.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6362.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6361.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214591.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12089.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24808.png — (b) Computation time