mp-23045-2/BNCl2/anharm

Space group: R3 (146)
Link: Materials Project
Download: mp-23045-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12842.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17233.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12842.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5323.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5323.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 2x2x1

../../_images/fig_kappa10001.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5387.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5272.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5271.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5272.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5271.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212538.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10002.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21758.png — (b) Computation time