mp-768820/Li3BiB2O6/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-768820.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2603.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2603.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1324.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1324.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x11x7, supercell: 1x2x1

../../_images/fig_kappa2549.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1340.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1314.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1313.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1314.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1314.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22424.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2550.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4332.png — (b) Computation time