mp-1287/KS/anharm

Space group: P-62m (189)
Link: Materials Project
Download: mp-1287.tar.gz

Harmonic properties

../../_images/fig_bandos_pr156.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo156.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all93.png — (a) Grüneisen parameters

../../_images/fig_gruneisen93.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x13, supercell: 2x2x3

../../_images/fig_kappa181.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size95.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime93.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates93.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency93.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp93.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2152.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa182.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times267.png — (b) Computation time