mp-23189/BI3/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-23189.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12938.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12938.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5371.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5371.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 3x2x3

../../_images/fig_kappa10089.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5435.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5319.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5318.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5319.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5318.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212631.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10090.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21893.png — (b) Computation time