mp-997082/BiAuO2/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-997082.tar.gz

Harmonic properties

../../_images/fig_bandos_pr946.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo946.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all572.png — (a) Grüneisen parameters

../../_images/fig_gruneisen572.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x20x11, supercell: 2x4x2

../../_images/fig_kappa1113.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size579.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime570.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates569.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency570.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp570.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2837.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1114.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1414.png — (b) Computation time