mp-27743/BiF5/anharm

Space group: I4/m (87)
Link: Materials Project
Download: mp-27743.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11880.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11880.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4951.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4951.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 2x2x3

../../_images/fig_kappa9332.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5009.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4901.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4900.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4901.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4900.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211591.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9333.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20160.png — (b) Computation time