mp-28899/Hg2As3Br/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-28899.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11671.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11671.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4869.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4869.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 2x1x2

../../_images/fig_kappa9179.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4925.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4820.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4819.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4820.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4819.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211383.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9180.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19850.png — (b) Computation time