mp-1019086/CN2/anharm

Space group: P-42_1m (113)
Link: Materials Project
Download: mp-1019086.tar.gz

Harmonic properties

../../_images/fig_bandos_pr42.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos44.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo42.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all35.png — (a) Grüneisen parameters

../../_images/fig_gruneisen35.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 21x21x16, supercell: 3x3x2

../../_images/fig_kappa67.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size36.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime35.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates35.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency35.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp35.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc241.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa68.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times74.png — (b) Computation time