mp-1018656/Ca2H3Br/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-1018656.tar.gz

Harmonic properties

../../_images/fig_bandos_pr26.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo26.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all22.png — (a) Grüneisen parameters

../../_images/fig_gruneisen22.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 19x19x11, supercell: 4x3x2

../../_images/fig_kappa45.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size23.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime22.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates22.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency22.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp22.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc225.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa46.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times51.png — (b) Computation time